6-[[[2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxo-8-propan-2-ylpteridin-6-yl]amino]methyl]pyridine-3-sulfinamide

C23H25N9O2S — CID 138713205

IUPAC6-[[[2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxo-8-propan-2-ylpteridin-6-yl]amino]methyl]pyridine-3-sulfinamide
SMILESCc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(N)=O)cn3)c(=O)n(C(C)C)c2n1
InChIInChI=1S/C23H25N9O2S/c1-12(2)32-22-17(10-27-20(31-22)18-13(3)28-11-29-19(18)14-4-5-14)30-21(23(32)33)26-8-15-6-7-16(9-25-15)35(24)34/h6-7,9-12,14H,4-5,8,24H2,1-3H3,(H,26,30)
InChIKeyVLMQMYFYIAFVIW-UHFFFAOYSA-N
MW491.58 g/mol
LogP2.40
Rot. Bonds7

About 6-[[[2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxo-8-propan-2-ylpteridin-6-yl]amino]methyl]pyridine-3-sulfinamide

6-[[[2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxo-8-propan-2-ylpteridin-6-yl]amino]methyl]pyridine-3-sulfinamide (PubChem CID 138713205) has the molecular formula C23H25N9O2S and a molecular weight of 491.58 g/mol. Its IUPAC name is 6-[[[2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxo-8-propan-2-ylpteridin-6-yl]amino]methyl]pyridine-3-sulfinamide.

Molecular Properties

Compound Name6-[[[2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxo-8-propan-2-ylpteridin-6-yl]amino]methyl]pyridine-3-sulfinamide
PubChem CID138713205
Molecular FormulaC23H25N9O2S
Molecular Weight491.58 g/mol
Exact Mass491.19
IUPAC Name6-[[[2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxo-8-propan-2-ylpteridin-6-yl]amino]methyl]pyridine-3-sulfinamide
SMILESCc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(N)=O)cn3)c(=O)n(C(C)C)c2n1
InChIInChI=1S/C23H25N9O2S/c1-12(2)32-22-17(10-27-20(31-22)18-13(3)28-11-29-19(18)14-4-5-14)30-21(23(32)33)26-8-15-6-7-16(9-25-15)35(24)34/h6-7,9-12,14H,4-5,8,24H2,1-3H3,(H,26,30)
InChIKeyVLMQMYFYIAFVIW-UHFFFAOYSA-N
XLogP2.40
TPSA154.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-2-ylpteridin-7-one
CID 123526971
8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 123755614
2-[2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]-3-methylbutanenitrile
CID 138713414
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-ethylsulfonylphenyl)methylamino]-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one
CID 123424778
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-8-ethyl-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 138713976
8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one
CID 118440469
2-(2-amino-4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one
CID 118440546
6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-2-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8-propan-2-ylpteridin-7-one
CID 138713017
4-[[[8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]benzenesulfinate
CID 118464071
2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(2R)-butan-2-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 118440583
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-ethylsulfanylphenyl)methylamino]-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one
CID 138713409
2-[4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]phenyl]sulfonylacetonitrile
CID 123844199

Frequently Asked Questions

What is the IUPAC name of 6-[[[2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxo-8-propan-2-ylpteridin-6-yl]amino]methyl]pyridine-3-sulfinamide?
The IUPAC name of 6-[[[2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxo-8-propan-2-ylpteridin-6-yl]amino]methyl]pyridine-3-sulfinamide (CID 138713205) is 6-[[[2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxo-8-propan-2-ylpteridin-6-yl]amino]methyl]pyridine-3-sulfinamide.
What is the SMILES notation for 6-[[[2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxo-8-propan-2-ylpteridin-6-yl]amino]methyl]pyridine-3-sulfinamide?
The canonical SMILES for 6-[[[2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxo-8-propan-2-ylpteridin-6-yl]amino]methyl]pyridine-3-sulfinamide is Cc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(N)=O)cn3)c(=O)n(C(C)C)c2n1.
What is the InChIKey of 6-[[[2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxo-8-propan-2-ylpteridin-6-yl]amino]methyl]pyridine-3-sulfinamide?
The InChIKey is VLMQMYFYIAFVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9O2S/c1-12(2)32-22-17(10-27-20(31-22)18-13(3)28-11-29-19(18)14-4-5-14)30-21(23(32)33)26-8-15-6-7-16(9-25-15)35(24)34/h6-7,9-12,14H,4-5,8,24H2,1-3H3,(H,26,30).
What are the key properties of 6-[[[2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxo-8-propan-2-ylpteridin-6-yl]amino]methyl]pyridine-3-sulfinamide?
6-[[[2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxo-8-propan-2-ylpteridin-6-yl]amino]methyl]pyridine-3-sulfinamide has a molecular weight of 491.58 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxo-8-propan-2-ylpteridin-6-yl]amino]methyl]pyridine-3-sulfinamide is sourced from PubChem (CID 138713205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).