(7S)-2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxyethyl)-4,5,8-trimethyl-7H-pteridin-6-one

C21H25ClN8O2 — CID 146194573

IUPAC(7S)-2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxyethyl)-4,5,8-trimethyl-7H-pteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3ccc(Cl)nc3)c2)nc2c1N(C)C(=O)[C@H](CCO)N2C
InChIInChI=1S/C21H25ClN8O2/c1-13-18-19(28(2)16(6-7-31)20(32)29(18)3)27-21(26-13)24-9-15-10-25-30(12-15)11-14-4-5-17(22)23-8-14/h4-5,8,10,12,16,31H,6-7,9,11H2,1-3H3,(H,24,26,27)/t16-/m0/s1
InChIKeySKXFVDMOOGUELD-INIZCTEOSA-N
MW456.94 g/mol
LogP1.85
Rot. Bonds7

About (7S)-2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxyethyl)-4,5,8-trimethyl-7H-pteridin-6-one

(7S)-2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxyethyl)-4,5,8-trimethyl-7H-pteridin-6-one (PubChem CID 146194573) has the molecular formula C21H25ClN8O2 and a molecular weight of 456.94 g/mol. Its IUPAC name is (7S)-2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxyethyl)-4,5,8-trimethyl-7H-pteridin-6-one.

Molecular Properties

Compound Name(7S)-2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxyethyl)-4,5,8-trimethyl-7H-pteridin-6-one
PubChem CID146194573
Molecular FormulaC21H25ClN8O2
Molecular Weight456.94 g/mol
Exact Mass456.18
IUPAC Name(7S)-2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxyethyl)-4,5,8-trimethyl-7H-pteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3ccc(Cl)nc3)c2)nc2c1N(C)C(=O)[C@H](CCO)N2C
InChIInChI=1S/C21H25ClN8O2/c1-13-18-19(28(2)16(6-7-31)20(32)29(18)3)27-21(26-13)24-9-15-10-25-30(12-15)11-14-4-5-17(22)23-8-14/h4-5,8,10,12,16,31H,6-7,9,11H2,1-3H3,(H,24,26,27)/t16-/m0/s1
InChIKeySKXFVDMOOGUELD-INIZCTEOSA-N
XLogP1.85
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.94
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (7S)-2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxyethyl)-4,5,8-trimethyl-7H-pteridin-6-one with MolForge

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Related Compounds

(7S)-2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146195125
(7R)-7-ethyl-4,8-dimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane
CID 161040864
5,8-dimethyl-7-propyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one
CID 146194297
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropyl)-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 166645233
(7R)-2-[[1-[(6-amino-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-cyclopropyl-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 166026514
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146202792
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-8-methyl-7-propyl-5,7-dihydropteridin-6-one
CID 146202926
7-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-8-methyl-5-propan-2-yl-7H-pteridin-6-one
CID 146203317
methane;(7R)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 160575076
7-cyclopropyl-2-[[1-[(6-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146194244
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7,8-trimethyl-7H-pteridin-6-one
CID 146194259
(3S)-7-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 167052915

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxyethyl)-4,5,8-trimethyl-7H-pteridin-6-one?
The IUPAC name of (7S)-2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxyethyl)-4,5,8-trimethyl-7H-pteridin-6-one (CID 146194573) is (7S)-2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxyethyl)-4,5,8-trimethyl-7H-pteridin-6-one.
What is the SMILES notation for (7S)-2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxyethyl)-4,5,8-trimethyl-7H-pteridin-6-one?
The canonical SMILES for (7S)-2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxyethyl)-4,5,8-trimethyl-7H-pteridin-6-one is Cc1nc(NCc2cnn(Cc3ccc(Cl)nc3)c2)nc2c1N(C)C(=O)[C@H](CCO)N2C.
What is the InChIKey of (7S)-2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxyethyl)-4,5,8-trimethyl-7H-pteridin-6-one?
The InChIKey is SKXFVDMOOGUELD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25ClN8O2/c1-13-18-19(28(2)16(6-7-31)20(32)29(18)3)27-21(26-13)24-9-15-10-25-30(12-15)11-14-4-5-17(22)23-8-14/h4-5,8,10,12,16,31H,6-7,9,11H2,1-3H3,(H,24,26,27)/t16-/m0/s1.
What are the key properties of (7S)-2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxyethyl)-4,5,8-trimethyl-7H-pteridin-6-one?
(7S)-2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxyethyl)-4,5,8-trimethyl-7H-pteridin-6-one has a molecular weight of 456.94 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxyethyl)-4,5,8-trimethyl-7H-pteridin-6-one is sourced from PubChem (CID 146194573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).