(7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,7-di(propan-2-yl)-7H-pteridin-6-one

C21H29ClN6O2 — CID 45267199

IUPAC(7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,7-di(propan-2-yl)-7H-pteridin-6-one
SMILESCOc1c(C)cnc(CN2c3nc(N)nc(Cl)c3N(C(C)C)C(=O)[C@@H]2C(C)C)c1C
InChIInChI=1S/C21H29ClN6O2/c1-10(2)15-20(29)28(11(3)4)16-18(22)25-21(23)26-19(16)27(15)9-14-13(6)17(30-7)12(5)8-24-14/h8,10-11,15H,9H2,1-7H3,(H2,23,25,26)/t15-/m0/s1
InChIKeyLYYQGCXQXCMMIB-HNNXBMFYSA-N
MW432.96 g/mol
LogP3.52
Rot. Bonds5

About (7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,7-di(propan-2-yl)-7H-pteridin-6-one

(7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,7-di(propan-2-yl)-7H-pteridin-6-one (PubChem CID 45267199) has the molecular formula C21H29ClN6O2 and a molecular weight of 432.96 g/mol. Its IUPAC name is (7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,7-di(propan-2-yl)-7H-pteridin-6-one.

Molecular Properties

Compound Name(7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,7-di(propan-2-yl)-7H-pteridin-6-one
PubChem CID45267199
Molecular FormulaC21H29ClN6O2
Molecular Weight432.96 g/mol
Exact Mass432.20
IUPAC Name(7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,7-di(propan-2-yl)-7H-pteridin-6-one
SMILESCOc1c(C)cnc(CN2c3nc(N)nc(Cl)c3N(C(C)C)C(=O)[C@@H]2C(C)C)c1C
InChIInChI=1S/C21H29ClN6O2/c1-10(2)15-20(29)28(11(3)4)16-18(22)25-21(23)26-19(16)27(15)9-14-13(6)17(30-7)12(5)8-24-14/h8,10-11,15H,9H2,1-7H3,(H2,23,25,26)/t15-/m0/s1
InChIKeyLYYQGCXQXCMMIB-HNNXBMFYSA-N
XLogP3.52
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.96
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,7-di(propan-2-yl)-7H-pteridin-6-one?
The IUPAC name of (7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,7-di(propan-2-yl)-7H-pteridin-6-one (CID 45267199) is (7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,7-di(propan-2-yl)-7H-pteridin-6-one.
What is the SMILES notation for (7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,7-di(propan-2-yl)-7H-pteridin-6-one?
The canonical SMILES for (7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,7-di(propan-2-yl)-7H-pteridin-6-one is COc1c(C)cnc(CN2c3nc(N)nc(Cl)c3N(C(C)C)C(=O)[C@@H]2C(C)C)c1C.
What is the InChIKey of (7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,7-di(propan-2-yl)-7H-pteridin-6-one?
The InChIKey is LYYQGCXQXCMMIB-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H29ClN6O2/c1-10(2)15-20(29)28(11(3)4)16-18(22)25-21(23)26-19(16)27(15)9-14-13(6)17(30-7)12(5)8-24-14/h8,10-11,15H,9H2,1-7H3,(H2,23,25,26)/t15-/m0/s1.
What are the key properties of (7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,7-di(propan-2-yl)-7H-pteridin-6-one?
(7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,7-di(propan-2-yl)-7H-pteridin-6-one has a molecular weight of 432.96 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,7-di(propan-2-yl)-7H-pteridin-6-one is sourced from PubChem (CID 45267199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).