(5R)-5-[(2-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-5-methylnonan-2-one

C17H23ClN4O — CID 159037755

IUPAC(5R)-5-[(2-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-5-methylnonan-2-one
SMILESCCCC[C@](C)(CCC(C)=O)Nc1nc(Cl)nc2cnccc12
InChIInChI=1S/C17H23ClN4O/c1-4-5-8-17(3,9-6-12(2)23)22-15-13-7-10-19-11-14(13)20-16(18)21-15/h7,10-11H,4-6,8-9H2,1-3H3,(H,20,21,22)/t17-/m1/s1
InChIKeyMSQKZKDILUUTLL-QGZVFWFLSA-N
MW334.85 g/mol
LogP4.41
Rot. Bonds8

About (5R)-5-[(2-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-5-methylnonan-2-one

(5R)-5-[(2-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-5-methylnonan-2-one (PubChem CID 159037755) has the molecular formula C17H23ClN4O and a molecular weight of 334.85 g/mol. Its IUPAC name is (5R)-5-[(2-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-5-methylnonan-2-one.

Molecular Properties

Compound Name(5R)-5-[(2-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-5-methylnonan-2-one
PubChem CID159037755
Molecular FormulaC17H23ClN4O
Molecular Weight334.85 g/mol
Exact Mass334.16
IUPAC Name(5R)-5-[(2-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-5-methylnonan-2-one
SMILESCCCC[C@](C)(CCC(C)=O)Nc1nc(Cl)nc2cnccc12
InChIInChI=1S/C17H23ClN4O/c1-4-5-8-17(3,9-6-12(2)23)22-15-13-7-10-19-11-14(13)20-16(18)21-15/h7,10-11H,4-6,8-9H2,1-3H3,(H,20,21,22)/t17-/m1/s1
InChIKeyMSQKZKDILUUTLL-QGZVFWFLSA-N
XLogP4.41
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(2-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-5-methylnonan-2-one?
The IUPAC name of (5R)-5-[(2-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-5-methylnonan-2-one (CID 159037755) is (5R)-5-[(2-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-5-methylnonan-2-one.
What is the SMILES notation for (5R)-5-[(2-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-5-methylnonan-2-one?
The canonical SMILES for (5R)-5-[(2-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-5-methylnonan-2-one is CCCC[C@](C)(CCC(C)=O)Nc1nc(Cl)nc2cnccc12.
What is the InChIKey of (5R)-5-[(2-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-5-methylnonan-2-one?
The InChIKey is MSQKZKDILUUTLL-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H23ClN4O/c1-4-5-8-17(3,9-6-12(2)23)22-15-13-7-10-19-11-14(13)20-16(18)21-15/h7,10-11H,4-6,8-9H2,1-3H3,(H,20,21,22)/t17-/m1/s1.
What are the key properties of (5R)-5-[(2-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-5-methylnonan-2-one?
(5R)-5-[(2-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-5-methylnonan-2-one has a molecular weight of 334.85 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(2-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-5-methylnonan-2-one is sourced from PubChem (CID 159037755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).