(7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-methylpropyl)-5,7-dihydropteridin-6-one

C19H25ClN6O2 — CID 45268057

IUPAC(7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-methylpropyl)-5,7-dihydropteridin-6-one
SMILESCOc1c(C)cnc(CN2c3nc(N)nc(Cl)c3NC(=O)[C@@H]2CC(C)C)c1C
InChIInChI=1S/C19H25ClN6O2/c1-9(2)6-13-18(27)23-14-16(20)24-19(21)25-17(14)26(13)8-12-11(4)15(28-5)10(3)7-22-12/h7,9,13H,6,8H2,1-5H3,(H,23,27)(H2,21,24,25)/t13-/m0/s1
InChIKeyWXSNERABLOMORB-ZDUSSCGKSA-N
MW404.90 g/mol
LogP3.11
Rot. Bonds5

About (7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-methylpropyl)-5,7-dihydropteridin-6-one

(7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-methylpropyl)-5,7-dihydropteridin-6-one (PubChem CID 45268057) has the molecular formula C19H25ClN6O2 and a molecular weight of 404.90 g/mol. Its IUPAC name is (7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-methylpropyl)-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-methylpropyl)-5,7-dihydropteridin-6-one
PubChem CID45268057
Molecular FormulaC19H25ClN6O2
Molecular Weight404.90 g/mol
Exact Mass404.17
IUPAC Name(7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-methylpropyl)-5,7-dihydropteridin-6-one
SMILESCOc1c(C)cnc(CN2c3nc(N)nc(Cl)c3NC(=O)[C@@H]2CC(C)C)c1C
InChIInChI=1S/C19H25ClN6O2/c1-9(2)6-13-18(27)23-14-16(20)24-19(21)25-17(14)26(13)8-12-11(4)15(28-5)10(3)7-22-12/h7,9,13H,6,8H2,1-5H3,(H,23,27)(H2,21,24,25)/t13-/m0/s1
InChIKeyWXSNERABLOMORB-ZDUSSCGKSA-N
XLogP3.11
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 53.11
H-Bond Donors ≤ 52
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]-7-(2-methylpropyl)-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-methylpropyl)-5,7-dihydropteridin-6-one (CID 45268057) is (7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-methylpropyl)-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-methylpropyl)-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-methylpropyl)-5,7-dihydropteridin-6-one is COc1c(C)cnc(CN2c3nc(N)nc(Cl)c3NC(=O)[C@@H]2CC(C)C)c1C.
What is the InChIKey of (7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-methylpropyl)-5,7-dihydropteridin-6-one?
The InChIKey is WXSNERABLOMORB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H25ClN6O2/c1-9(2)6-13-18(27)23-14-16(20)24-19(21)25-17(14)26(13)8-12-11(4)15(28-5)10(3)7-22-12/h7,9,13H,6,8H2,1-5H3,(H,23,27)(H2,21,24,25)/t13-/m0/s1.
What are the key properties of (7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-methylpropyl)-5,7-dihydropteridin-6-one?
(7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-(2-methylpropyl)-5,7-dihydropteridin-6-one has a molecular weight of 404.90 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 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]-7-(2-methylpropyl)-5,7-dihydropteridin-6-one is sourced from PubChem (CID 45268057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).