2-[[4-[[2-amino-6-[[(2R)-pentan-2-yl]amino]pyrimidin-4-yl]methyl]phenyl]methyl]-2-azaspiro[3.3]heptan-6-one

C23H31N5O — CID 175944125

IUPAC2-[[4-[[2-amino-6-[[(2R)-pentan-2-yl]amino]pyrimidin-4-yl]methyl]phenyl]methyl]-2-azaspiro[3.3]heptan-6-one
SMILESCCC[C@@H](C)Nc1cc(Cc2ccc(CN3CC4(CC(=O)C4)C3)cc2)nc(N)n1
InChIInChI=1S/C23H31N5O/c1-3-4-16(2)25-21-10-19(26-22(24)27-21)9-17-5-7-18(8-6-17)13-28-14-23(15-28)11-20(29)12-23/h5-8,10,16H,3-4,9,11-15H2,1-2H3,(H3,24,25,26,27)/t16-/m1/s1
InChIKeyJKRQYOJUVLUFEJ-MRXNPFEDSA-N
MW393.54 g/mol
LogP3.41
Rot. Bonds8

About 2-[[4-[[2-amino-6-[[(2R)-pentan-2-yl]amino]pyrimidin-4-yl]methyl]phenyl]methyl]-2-azaspiro[3.3]heptan-6-one

2-[[4-[[2-amino-6-[[(2R)-pentan-2-yl]amino]pyrimidin-4-yl]methyl]phenyl]methyl]-2-azaspiro[3.3]heptan-6-one (PubChem CID 175944125) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 2-[[4-[[2-amino-6-[[(2R)-pentan-2-yl]amino]pyrimidin-4-yl]methyl]phenyl]methyl]-2-azaspiro[3.3]heptan-6-one.

Molecular Properties

Compound Name2-[[4-[[2-amino-6-[[(2R)-pentan-2-yl]amino]pyrimidin-4-yl]methyl]phenyl]methyl]-2-azaspiro[3.3]heptan-6-one
PubChem CID175944125
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name2-[[4-[[2-amino-6-[[(2R)-pentan-2-yl]amino]pyrimidin-4-yl]methyl]phenyl]methyl]-2-azaspiro[3.3]heptan-6-one
SMILESCCC[C@@H](C)Nc1cc(Cc2ccc(CN3CC4(CC(=O)C4)C3)cc2)nc(N)n1
InChIInChI=1S/C23H31N5O/c1-3-4-16(2)25-21-10-19(26-22(24)27-21)9-17-5-7-18(8-6-17)13-28-14-23(15-28)11-20(29)12-23/h5-8,10,16H,3-4,9,11-15H2,1-2H3,(H3,24,25,26,27)/t16-/m1/s1
InChIKeyJKRQYOJUVLUFEJ-MRXNPFEDSA-N
XLogP3.41
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-amino-6-[[(2R)-pentan-2-yl]amino]pyrimidin-4-yl]methyl]phenyl]methyl]-2-azaspiro[3.3]heptan-6-one?
The IUPAC name of 2-[[4-[[2-amino-6-[[(2R)-pentan-2-yl]amino]pyrimidin-4-yl]methyl]phenyl]methyl]-2-azaspiro[3.3]heptan-6-one (CID 175944125) is 2-[[4-[[2-amino-6-[[(2R)-pentan-2-yl]amino]pyrimidin-4-yl]methyl]phenyl]methyl]-2-azaspiro[3.3]heptan-6-one.
What is the SMILES notation for 2-[[4-[[2-amino-6-[[(2R)-pentan-2-yl]amino]pyrimidin-4-yl]methyl]phenyl]methyl]-2-azaspiro[3.3]heptan-6-one?
The canonical SMILES for 2-[[4-[[2-amino-6-[[(2R)-pentan-2-yl]amino]pyrimidin-4-yl]methyl]phenyl]methyl]-2-azaspiro[3.3]heptan-6-one is CCC[C@@H](C)Nc1cc(Cc2ccc(CN3CC4(CC(=O)C4)C3)cc2)nc(N)n1.
What is the InChIKey of 2-[[4-[[2-amino-6-[[(2R)-pentan-2-yl]amino]pyrimidin-4-yl]methyl]phenyl]methyl]-2-azaspiro[3.3]heptan-6-one?
The InChIKey is JKRQYOJUVLUFEJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H31N5O/c1-3-4-16(2)25-21-10-19(26-22(24)27-21)9-17-5-7-18(8-6-17)13-28-14-23(15-28)11-20(29)12-23/h5-8,10,16H,3-4,9,11-15H2,1-2H3,(H3,24,25,26,27)/t16-/m1/s1.
What are the key properties of 2-[[4-[[2-amino-6-[[(2R)-pentan-2-yl]amino]pyrimidin-4-yl]methyl]phenyl]methyl]-2-azaspiro[3.3]heptan-6-one?
2-[[4-[[2-amino-6-[[(2R)-pentan-2-yl]amino]pyrimidin-4-yl]methyl]phenyl]methyl]-2-azaspiro[3.3]heptan-6-one has a molecular weight of 393.54 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-amino-6-[[(2R)-pentan-2-yl]amino]pyrimidin-4-yl]methyl]phenyl]methyl]-2-azaspiro[3.3]heptan-6-one is sourced from PubChem (CID 175944125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).