5-[9-(cyclopropylmethyl)-8-[(3R)-3-methylpiperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine

C22H30N10O — CID 59333522

IUPAC5-[9-(cyclopropylmethyl)-8-[(3R)-3-methylpiperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine
SMILESC[C@@H]1CN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC2CC2)CCN1
InChIInChI=1S/C22H30N10O/c1-14-12-31(5-4-24-14)22-27-17-19(30-6-8-33-9-7-30)28-18(16-10-25-21(23)26-11-16)29-20(17)32(22)13-15-2-3-15/h10-11,14-15,24H,2-9,12-13H2,1H3,(H2,23,25,26)/t14-/m1/s1
InChIKeyIPVPDAPQEHNWHM-CQSZACIVSA-N
MW450.55 g/mol
LogP0.91
Rot. Bonds5

About 5-[9-(cyclopropylmethyl)-8-[(3R)-3-methylpiperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine

5-[9-(cyclopropylmethyl)-8-[(3R)-3-methylpiperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine (PubChem CID 59333522) has the molecular formula C22H30N10O and a molecular weight of 450.55 g/mol. Its IUPAC name is 5-[9-(cyclopropylmethyl)-8-[(3R)-3-methylpiperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[9-(cyclopropylmethyl)-8-[(3R)-3-methylpiperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine
PubChem CID59333522
Molecular FormulaC22H30N10O
Molecular Weight450.55 g/mol
Exact Mass450.26
IUPAC Name5-[9-(cyclopropylmethyl)-8-[(3R)-3-methylpiperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine
SMILESC[C@@H]1CN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC2CC2)CCN1
InChIInChI=1S/C22H30N10O/c1-14-12-31(5-4-24-14)22-27-17-19(30-6-8-33-9-7-30)28-18(16-10-25-21(23)26-11-16)29-20(17)32(22)13-15-2-3-15/h10-11,14-15,24H,2-9,12-13H2,1H3,(H2,23,25,26)/t14-/m1/s1
InChIKeyIPVPDAPQEHNWHM-CQSZACIVSA-N
XLogP0.91
TPSA123.14 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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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)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine
CID 59333573
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
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-[8-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-9-(2-methylpropyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine
CID 66658712
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
(2S)-1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]-2-hydroxypropan-1-one;(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazine-1-carbaldehyde;(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazine-1-carbaldehyde;1-[(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]ethanone
CID 158182945
1-[4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]ethanone;5-[9-(2-methylpropyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine
CID 158904520
[2-amino-5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-4-yl]iodanium
CID 163486817
5-[9-(2-methylpropyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine;5-[9-(2-methylpropyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine
CID 159806314
(3S)-1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]-3-hydroxybutan-1-one
CID 59333654
5-(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)pyrimidin-2-amine
CID 127049341

Frequently Asked Questions

What is the IUPAC name of 5-[9-(cyclopropylmethyl)-8-[(3R)-3-methylpiperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[9-(cyclopropylmethyl)-8-[(3R)-3-methylpiperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine (CID 59333522) is 5-[9-(cyclopropylmethyl)-8-[(3R)-3-methylpiperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[9-(cyclopropylmethyl)-8-[(3R)-3-methylpiperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[9-(cyclopropylmethyl)-8-[(3R)-3-methylpiperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine is C[C@@H]1CN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC2CC2)CCN1.
What is the InChIKey of 5-[9-(cyclopropylmethyl)-8-[(3R)-3-methylpiperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine?
The InChIKey is IPVPDAPQEHNWHM-CQSZACIVSA-N. The full InChI is InChI=1S/C22H30N10O/c1-14-12-31(5-4-24-14)22-27-17-19(30-6-8-33-9-7-30)28-18(16-10-25-21(23)26-11-16)29-20(17)32(22)13-15-2-3-15/h10-11,14-15,24H,2-9,12-13H2,1H3,(H2,23,25,26)/t14-/m1/s1.
What are the key properties of 5-[9-(cyclopropylmethyl)-8-[(3R)-3-methylpiperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine?
5-[9-(cyclopropylmethyl)-8-[(3R)-3-methylpiperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine has a molecular weight of 450.55 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-(cyclopropylmethyl)-8-[(3R)-3-methylpiperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 59333522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).