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

C18H23ClN6O2 — CID 45267198

IUPAC(7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESCOc1c(C)cnc(CN2c3nc(N)nc(Cl)c3NC(=O)[C@@H]2C(C)C)c1C
InChIInChI=1S/C18H23ClN6O2/c1-8(2)13-17(26)22-12-15(19)23-18(20)24-16(12)25(13)7-11-10(4)14(27-5)9(3)6-21-11/h6,8,13H,7H2,1-5H3,(H,22,26)(H2,20,23,24)/t13-/m0/s1
InChIKeyKSYFSQOUEJQEMM-ZDUSSCGKSA-N
MW390.88 g/mol
LogP2.72
Rot. Bonds4

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

(7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropteridin-6-one (PubChem CID 45267198) has the molecular formula C18H23ClN6O2 and a molecular weight of 390.88 g/mol. Its IUPAC name is (7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropteridin-6-one
PubChem CID45267198
Molecular FormulaC18H23ClN6O2
Molecular Weight390.88 g/mol
Exact Mass390.16
IUPAC Name(7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESCOc1c(C)cnc(CN2c3nc(N)nc(Cl)c3NC(=O)[C@@H]2C(C)C)c1C
InChIInChI=1S/C18H23ClN6O2/c1-8(2)13-17(26)22-12-15(19)23-18(20)24-16(12)25(13)7-11-10(4)14(27-5)9(3)6-21-11/h6,8,13H,7H2,1-5H3,(H,22,26)(H2,20,23,24)/t13-/m0/s1
InChIKeyKSYFSQOUEJQEMM-ZDUSSCGKSA-N
XLogP2.72
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.88
LogP ≤ 52.72
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-propan-2-yl-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropteridin-6-one (CID 45267198) is (7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-propan-2-yl-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-propan-2-yl-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropteridin-6-one is COc1c(C)cnc(CN2c3nc(N)nc(Cl)c3NC(=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]-7-propan-2-yl-5,7-dihydropteridin-6-one?
The InChIKey is KSYFSQOUEJQEMM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23ClN6O2/c1-8(2)13-17(26)22-12-15(19)23-18(20)24-16(12)25(13)7-11-10(4)14(27-5)9(3)6-21-11/h6,8,13H,7H2,1-5H3,(H,22,26)(H2,20,23,24)/t13-/m0/s1.
What are the key properties of (7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropteridin-6-one?
(7S)-2-amino-4-chloro-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropteridin-6-one has a molecular weight of 390.88 g/mol, XLogP of 2.72, 4 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-propan-2-yl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 45267198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).