5-[8-chloro-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;(2S,6R)-2,6-dimethylpiperazine;5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine

C48H69ClN20O4 — CID 158139585

IUPAC5-[8-chloro-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;(2S,6R)-2,6-dimethylpiperazine;5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine
SMILESC[C@@H]1CN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC2CCOC2)C[C@H](C)N1.C[C@@H]1CNC[C@H](C)N1.Nc1ncc(-c2nc(N3CCOCC3)c3nc(Cl)n(CC4CCOC4)c3n2)cn1
InChIInChI=1S/C24H34N10O2.C18H21ClN8O2.C6H14N2/c1-15-11-33(12-16(2)28-15)24-29-19-21(32-4-7-35-8-5-32)30-20(18-9-26-23(25)27-10-18)31-22(19)34(24)13-17-3-6-36-14-17;19-17-23-13-15(26-2-5-28-6-3-26)24-14(12-7-21-18(20)22-8-12)25-16(13)27(17)9-11-1-4-29-10-11;1-5-3-7-4-6(2)8-5/h9-10,15-17,28H,3-8,11-14H2,1-2H3,(H2,25,26,27);7-8,11H,1-6,9-10H2,(H2,20,21,22);5-8H,3-4H2,1-2H3/t15-,16+,17?;;5-,6+
InChIKeyFTTUNIJVQJJYCM-QUHZGVEASA-N
MW1025.67 g/mol
LogP2.27
Rot. Bonds9

About 5-[8-chloro-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;(2S,6R)-2,6-dimethylpiperazine;5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine

5-[8-chloro-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;(2S,6R)-2,6-dimethylpiperazine;5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine (PubChem CID 158139585) has the molecular formula C48H69ClN20O4 and a molecular weight of 1025.67 g/mol. Its IUPAC name is 5-[8-chloro-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;(2S,6R)-2,6-dimethylpiperazine;5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[8-chloro-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;(2S,6R)-2,6-dimethylpiperazine;5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine
PubChem CID158139585
Molecular FormulaC48H69ClN20O4
Molecular Weight1025.67 g/mol
Exact Mass1024.55
IUPAC Name5-[8-chloro-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;(2S,6R)-2,6-dimethylpiperazine;5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine
SMILESC[C@@H]1CN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC2CCOC2)C[C@H](C)N1.C[C@@H]1CNC[C@H](C)N1.Nc1ncc(-c2nc(N3CCOCC3)c3nc(Cl)n(CC4CCOC4)c3n2)cn1
InChIInChI=1S/C24H34N10O2.C18H21ClN8O2.C6H14N2/c1-15-11-33(12-16(2)28-15)24-29-19-21(32-4-7-35-8-5-32)30-20(18-9-26-23(25)27-10-18)31-22(19)34(24)13-17-3-6-36-14-17;19-17-23-13-15(26-2-5-28-6-3-26)24-14(12-7-21-18(20)22-8-12)25-16(13)27(17)9-11-1-4-29-10-11;1-5-3-7-4-6(2)8-5/h9-10,15-17,28H,3-8,11-14H2,1-2H3,(H2,25,26,27);7-8,11H,1-6,9-10H2,(H2,20,21,22);5-8H,3-4H2,1-2H3/t15-,16+,17?;;5-,6+
InChIKeyFTTUNIJVQJJYCM-QUHZGVEASA-N
XLogP2.27
TPSA273.53 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.67
LogP ≤ 52.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Analyze 5-[8-chloro-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;(2S,6R)-2,6-dimethylpiperazine;5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

5-[9-(cyclopropylmethyl)-8-(3,5-dimethylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine
CID 66658511
5-[9-(cyclopropylmethyl)-8-[(3R)-3-methylpiperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine
CID 59333522
1-[4-[2-(2-aminopyrimidin-5-yl)-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]ethanone;5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine;methane;1-piperazin-1-ylethanone
CID 160986899
5-[9-(cyclopropylmethyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine
CID 59333573
5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;methanesulfonic acid
CID 87093559
[2-amino-5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-4-yl]iodanium
CID 163486817
N-methyl-5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine
CID 59333624
1-[(2R,6S)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2,6-dimethylpiperazin-1-yl]-2-hydroxypropan-1-one;5-[8-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
CID 159024984
4-[2-chloro-9-(oxolan-3-ylmethyl)purin-6-yl]morpholine;methane;5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 157345720
4-[8-chloro-9-(cyclopropylmethyl)-2-(4-methylpyrimidin-5-yl)purin-6-yl]morpholine
CID 141266183
5-[8-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-9-(2-methylpropyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine
CID 66658712
carboxy hydrogen carbonate;5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
CID 89145543

Frequently Asked Questions

What is the IUPAC name of 5-[8-chloro-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;(2S,6R)-2,6-dimethylpiperazine;5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[8-chloro-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;(2S,6R)-2,6-dimethylpiperazine;5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine (CID 158139585) is 5-[8-chloro-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;(2S,6R)-2,6-dimethylpiperazine;5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[8-chloro-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;(2S,6R)-2,6-dimethylpiperazine;5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[8-chloro-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;(2S,6R)-2,6-dimethylpiperazine;5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine is C[C@@H]1CN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC2CCOC2)C[C@H](C)N1.C[C@@H]1CNC[C@H](C)N1.Nc1ncc(-c2nc(N3CCOCC3)c3nc(Cl)n(CC4CCOC4)c3n2)cn1.
What is the InChIKey of 5-[8-chloro-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;(2S,6R)-2,6-dimethylpiperazine;5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine?
The InChIKey is FTTUNIJVQJJYCM-QUHZGVEASA-N. The full InChI is InChI=1S/C24H34N10O2.C18H21ClN8O2.C6H14N2/c1-15-11-33(12-16(2)28-15)24-29-19-21(32-4-7-35-8-5-32)30-20(18-9-26-23(25)27-10-18)31-22(19)34(24)13-17-3-6-36-14-17;19-17-23-13-15(26-2-5-28-6-3-26)24-14(12-7-21-18(20)22-8-12)25-16(13)27(17)9-11-1-4-29-10-11;1-5-3-7-4-6(2)8-5/h9-10,15-17,28H,3-8,11-14H2,1-2H3,(H2,25,26,27);7-8,11H,1-6,9-10H2,(H2,20,21,22);5-8H,3-4H2,1-2H3/t15-,16+,17?;;5-,6+.
What are the key properties of 5-[8-chloro-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;(2S,6R)-2,6-dimethylpiperazine;5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine?
5-[8-chloro-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;(2S,6R)-2,6-dimethylpiperazine;5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine has a molecular weight of 1025.67 g/mol, XLogP of 2.27, 9 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-chloro-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;(2S,6R)-2,6-dimethylpiperazine;5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 158139585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).