5-[8-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-9-(2-methylpropyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine

C23H34N10O — CID 66658712

IUPAC5-[8-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-9-(2-methylpropyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine
SMILESCC(C)Cn1c(N2C[C@@H](C)NC[C@@H]2C)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21
InChIInChI=1S/C23H34N10O/c1-14(2)12-33-21-18(28-23(33)32-13-15(3)25-9-16(32)4)20(31-5-7-34-8-6-31)29-19(30-21)17-10-26-22(24)27-11-17/h10-11,14-16,25H,5-9,12-13H2,1-4H3,(H2,24,26,27)/t15-,16+/m1/s1
InChIKeyLOSUWAMOQWGNOS-CVEARBPZSA-N
MW466.59 g/mol
LogP1.54
Rot. Bonds5

About 5-[8-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-9-(2-methylpropyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine

5-[8-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-9-(2-methylpropyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine (PubChem CID 66658712) has the molecular formula C23H34N10O and a molecular weight of 466.59 g/mol. Its IUPAC name is 5-[8-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-9-(2-methylpropyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[8-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-9-(2-methylpropyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine
PubChem CID66658712
Molecular FormulaC23H34N10O
Molecular Weight466.59 g/mol
Exact Mass466.29
IUPAC Name5-[8-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-9-(2-methylpropyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine
SMILESCC(C)Cn1c(N2C[C@@H](C)NC[C@@H]2C)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21
InChIInChI=1S/C23H34N10O/c1-14(2)12-33-21-18(28-23(33)32-13-15(3)25-9-16(32)4)20(31-5-7-34-8-6-31)29-19(30-21)17-10-26-22(24)27-11-17/h10-11,14-16,25H,5-9,12-13H2,1-4H3,(H2,24,26,27)/t15-,16+/m1/s1
InChIKeyLOSUWAMOQWGNOS-CVEARBPZSA-N
XLogP1.54
TPSA123.14 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-9-(2-methylpropyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[8-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-9-(2-methylpropyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine (CID 66658712) is 5-[8-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-9-(2-methylpropyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[8-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-9-(2-methylpropyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[8-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-9-(2-methylpropyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine is CC(C)Cn1c(N2C[C@@H](C)NC[C@@H]2C)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21.
What is the InChIKey of 5-[8-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-9-(2-methylpropyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine?
The InChIKey is LOSUWAMOQWGNOS-CVEARBPZSA-N. The full InChI is InChI=1S/C23H34N10O/c1-14(2)12-33-21-18(28-23(33)32-13-15(3)25-9-16(32)4)20(31-5-7-34-8-6-31)29-19(30-21)17-10-26-22(24)27-11-17/h10-11,14-16,25H,5-9,12-13H2,1-4H3,(H2,24,26,27)/t15-,16+/m1/s1.
What are the key properties of 5-[8-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-9-(2-methylpropyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine?
5-[8-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-9-(2-methylpropyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine has a molecular weight of 466.59 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-9-(2-methylpropyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 66658712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).