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

C21H27N9O — CID 146195026

IUPAC(7S)-2-[[1-[[2-(dimethylamino)-4-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3ccnc(N(C)C)c3)c2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C21H27N9O/c1-13-18-19(29(5)14(2)20(31)26-18)27-21(25-13)23-9-16-10-24-30(12-16)11-15-6-7-22-17(8-15)28(3)4/h6-8,10,12,14H,9,11H2,1-5H3,(H,26,31)(H,23,25,27)/t14-/m0/s1
InChIKeyWKGDIKBYFBDPIJ-AWEZNQCLSA-N
MW421.51 g/mol
LogP1.88
Rot. Bonds6

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

(7S)-2-[[1-[[2-(dimethylamino)-4-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one (PubChem CID 146195026) has the molecular formula C21H27N9O and a molecular weight of 421.51 g/mol. Its IUPAC name is (7S)-2-[[1-[[2-(dimethylamino)-4-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-2-[[1-[[2-(dimethylamino)-4-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
PubChem CID146195026
Molecular FormulaC21H27N9O
Molecular Weight421.51 g/mol
Exact Mass421.23
IUPAC Name(7S)-2-[[1-[[2-(dimethylamino)-4-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3ccnc(N(C)C)c3)c2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C21H27N9O/c1-13-18-19(29(5)14(2)20(31)26-18)27-21(25-13)23-9-16-10-24-30(12-16)11-15-6-7-22-17(8-15)28(3)4/h6-8,10,12,14H,9,11H2,1-5H3,(H,26,31)(H,23,25,27)/t14-/m0/s1
InChIKeyWKGDIKBYFBDPIJ-AWEZNQCLSA-N
XLogP1.88
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146202792
(7S)-2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146202299
4-[[4-[[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile
CID 146202281
methane;(7R)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 160575076
2-[[1-[(6-fluoro-4-methyl-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146195263
methanethiol;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 153355446
(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
4-[[4-[[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]pyridine-2-carbonitrile;methane
CID 167533802
(7S)-2-[[1-[3-(4-fluorophenyl)propyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146195281
(7S)-2-[[1-[(3-fluoro-2-methyl-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane
CID 159637439
2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146203381
methane;sulfane;(7S)-4,7,8-trimethyl-2-[[1-[(2S)-2-methylbutyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 167700422

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[1-[[2-(dimethylamino)-4-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-2-[[1-[[2-(dimethylamino)-4-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one (CID 146195026) is (7S)-2-[[1-[[2-(dimethylamino)-4-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-2-[[1-[[2-(dimethylamino)-4-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-2-[[1-[[2-(dimethylamino)-4-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one is Cc1nc(NCc2cnn(Cc3ccnc(N(C)C)c3)c2)nc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of (7S)-2-[[1-[[2-(dimethylamino)-4-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
The InChIKey is WKGDIKBYFBDPIJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H27N9O/c1-13-18-19(29(5)14(2)20(31)26-18)27-21(25-13)23-9-16-10-24-30(12-16)11-15-6-7-22-17(8-15)28(3)4/h6-8,10,12,14H,9,11H2,1-5H3,(H,26,31)(H,23,25,27)/t14-/m0/s1.
What are the key properties of (7S)-2-[[1-[[2-(dimethylamino)-4-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
(7S)-2-[[1-[[2-(dimethylamino)-4-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one has a molecular weight of 421.51 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[[1-[[2-(dimethylamino)-4-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146195026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).