(7S)-2-[[1-[(2-chloro-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-(1-methoxyethenyl)-4,8-dimethyl-5,7-dihydropteridin-6-one

C21H23ClN8O2 — CID 166645124

IUPAC(7S)-2-[[1-[(2-chloro-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-(1-methoxyethenyl)-4,8-dimethyl-5,7-dihydropteridin-6-one
SMILESC=C(OC)[C@H]1C(=O)Nc2c(C)nc(NCc3cnn(Cc4ccnc(Cl)c4)c3)nc2N1C
InChIInChI=1S/C21H23ClN8O2/c1-12-17-19(29(3)18(13(2)32-4)20(31)27-17)28-21(26-12)24-8-15-9-25-30(11-15)10-14-5-6-23-16(22)7-14/h5-7,9,11,18H,2,8,10H2,1,3-4H3,(H,27,31)(H,24,26,28)/t18-/m0/s1
InChIKeyYKTXCMVAJOLTRH-SFHVURJKSA-N
MW454.92 g/mol
LogP2.61
Rot. Bonds7

About (7S)-2-[[1-[(2-chloro-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-(1-methoxyethenyl)-4,8-dimethyl-5,7-dihydropteridin-6-one

(7S)-2-[[1-[(2-chloro-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-(1-methoxyethenyl)-4,8-dimethyl-5,7-dihydropteridin-6-one (PubChem CID 166645124) has the molecular formula C21H23ClN8O2 and a molecular weight of 454.92 g/mol. Its IUPAC name is (7S)-2-[[1-[(2-chloro-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-(1-methoxyethenyl)-4,8-dimethyl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-2-[[1-[(2-chloro-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-(1-methoxyethenyl)-4,8-dimethyl-5,7-dihydropteridin-6-one
PubChem CID166645124
Molecular FormulaC21H23ClN8O2
Molecular Weight454.92 g/mol
Exact Mass454.16
IUPAC Name(7S)-2-[[1-[(2-chloro-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-(1-methoxyethenyl)-4,8-dimethyl-5,7-dihydropteridin-6-one
SMILESC=C(OC)[C@H]1C(=O)Nc2c(C)nc(NCc3cnn(Cc4ccnc(Cl)c4)c3)nc2N1C
InChIInChI=1S/C21H23ClN8O2/c1-12-17-19(29(3)18(13(2)32-4)20(31)27-17)28-21(26-12)24-8-15-9-25-30(11-15)10-14-5-6-23-16(22)7-14/h5-7,9,11,18H,2,8,10H2,1,3-4H3,(H,27,31)(H,24,26,28)/t18-/m0/s1
InChIKeyYKTXCMVAJOLTRH-SFHVURJKSA-N
XLogP2.61
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.92
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[1-[(2-chloro-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-(1-methoxyethenyl)-4,8-dimethyl-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-2-[[1-[(2-chloro-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-(1-methoxyethenyl)-4,8-dimethyl-5,7-dihydropteridin-6-one (CID 166645124) is (7S)-2-[[1-[(2-chloro-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-(1-methoxyethenyl)-4,8-dimethyl-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-2-[[1-[(2-chloro-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-(1-methoxyethenyl)-4,8-dimethyl-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-2-[[1-[(2-chloro-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-(1-methoxyethenyl)-4,8-dimethyl-5,7-dihydropteridin-6-one is C=C(OC)[C@H]1C(=O)Nc2c(C)nc(NCc3cnn(Cc4ccnc(Cl)c4)c3)nc2N1C.
What is the InChIKey of (7S)-2-[[1-[(2-chloro-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-(1-methoxyethenyl)-4,8-dimethyl-5,7-dihydropteridin-6-one?
The InChIKey is YKTXCMVAJOLTRH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23ClN8O2/c1-12-17-19(29(3)18(13(2)32-4)20(31)27-17)28-21(26-12)24-8-15-9-25-30(11-15)10-14-5-6-23-16(22)7-14/h5-7,9,11,18H,2,8,10H2,1,3-4H3,(H,27,31)(H,24,26,28)/t18-/m0/s1.
What are the key properties of (7S)-2-[[1-[(2-chloro-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-(1-methoxyethenyl)-4,8-dimethyl-5,7-dihydropteridin-6-one?
(7S)-2-[[1-[(2-chloro-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-(1-methoxyethenyl)-4,8-dimethyl-5,7-dihydropteridin-6-one has a molecular weight of 454.92 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[[1-[(2-chloro-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-(1-methoxyethenyl)-4,8-dimethyl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 166645124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).