(3S)-3-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-3-methylheptan-2-ol

C15H21ClN4O — CID 122585247

IUPAC(3S)-3-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-3-methylheptan-2-ol
SMILESCCCC[C@](C)(Nc1nc(Cl)nc2cccnc12)C(C)O
InChIInChI=1S/C15H21ClN4O/c1-4-5-8-15(3,10(2)21)20-13-12-11(7-6-9-17-12)18-14(16)19-13/h6-7,9-10,21H,4-5,8H2,1-3H3,(H,18,19,20)/t10?,15-/m0/s1
InChIKeyIUGLZTZZTYJZCS-WRXSAAJRSA-N
MW308.81 g/mol
LogP3.42
Rot. Bonds6

About (3S)-3-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-3-methylheptan-2-ol

(3S)-3-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-3-methylheptan-2-ol (PubChem CID 122585247) has the molecular formula C15H21ClN4O and a molecular weight of 308.81 g/mol. Its IUPAC name is (3S)-3-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-3-methylheptan-2-ol.

Molecular Properties

Compound Name(3S)-3-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-3-methylheptan-2-ol
PubChem CID122585247
Molecular FormulaC15H21ClN4O
Molecular Weight308.81 g/mol
Exact Mass308.14
IUPAC Name(3S)-3-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-3-methylheptan-2-ol
SMILESCCCC[C@](C)(Nc1nc(Cl)nc2cccnc12)C(C)O
InChIInChI=1S/C15H21ClN4O/c1-4-5-8-15(3,10(2)21)20-13-12-11(7-6-9-17-12)18-14(16)19-13/h6-7,9-10,21H,4-5,8H2,1-3H3,(H,18,19,20)/t10?,15-/m0/s1
InChIKeyIUGLZTZZTYJZCS-WRXSAAJRSA-N
XLogP3.42
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-3-methylheptan-2-ol?
The IUPAC name of (3S)-3-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-3-methylheptan-2-ol (CID 122585247) is (3S)-3-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-3-methylheptan-2-ol.
What is the SMILES notation for (3S)-3-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-3-methylheptan-2-ol?
The canonical SMILES for (3S)-3-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-3-methylheptan-2-ol is CCCC[C@](C)(Nc1nc(Cl)nc2cccnc12)C(C)O.
What is the InChIKey of (3S)-3-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-3-methylheptan-2-ol?
The InChIKey is IUGLZTZZTYJZCS-WRXSAAJRSA-N. The full InChI is InChI=1S/C15H21ClN4O/c1-4-5-8-15(3,10(2)21)20-13-12-11(7-6-9-17-12)18-14(16)19-13/h6-7,9-10,21H,4-5,8H2,1-3H3,(H,18,19,20)/t10?,15-/m0/s1.
What are the key properties of (3S)-3-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-3-methylheptan-2-ol?
(3S)-3-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-3-methylheptan-2-ol has a molecular weight of 308.81 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-3-methylheptan-2-ol is sourced from PubChem (CID 122585247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).