2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[5-(iodomethylsulfonyl)pyrimidin-2-yl]methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one

About 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[5-(iodomethylsulfonyl)pyrimidin-2-yl]methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one

2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[5-(iodomethylsulfonyl)pyrimidin-2-yl]methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one (PubChem CID 163928972) has the molecular formula C23H21F3IN9O3S and a molecular weight of 687.45 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[5-(iodomethylsulfonyl)pyrimidin-2-yl]methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one.

Molecular Properties

Compound Name	2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[5-(iodomethylsulfonyl)pyrimidin-2-yl]methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one
PubChem CID	163928972
Molecular Formula	C23H21F3IN9O3S
Molecular Weight	687.45 g/mol
Exact Mass	687.05
IUPAC Name	2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[5-(iodomethylsulfonyl)pyrimidin-2-yl]methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one
SMILES	Cc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ncc(S(=O)(=O)CI)cn3)c(=O)n([C@@H](C)C(F)(F)F)c2n1
InChI	InChI=1S/C23H21F3IN9O3S/c1-11-17(18(13-3-4-13)33-10-32-11)19-30-7-15-21(35-19)36(12(2)23(24,25)26)22(37)20(34-15)31-8-16-28-5-14(6-29-16)40(38,39)9-27/h5-7,10,12-13H,3-4,8-9H2,1-2H3,(H,31,34)/t12-/m0/s1
InChIKey	RHAVMOFIYJXJRD-LBPRGKRZSA-N
XLogP	3.52
TPSA	158.40 Å²
H-Bond Donors	1
H-Bond Acceptors	12
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.45
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[5-(iodomethylsulfonyl)pyrimidin-2-yl]methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one?

The IUPAC name of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[5-(iodomethylsulfonyl)pyrimidin-2-yl]methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one (CID 163928972) is 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[5-(iodomethylsulfonyl)pyrimidin-2-yl]methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one.

What is the SMILES notation for 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[5-(iodomethylsulfonyl)pyrimidin-2-yl]methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one?

The canonical SMILES for 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[5-(iodomethylsulfonyl)pyrimidin-2-yl]methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one is Cc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ncc(S(=O)(=O)CI)cn3)c(=O)n([C@@H](C)C(F)(F)F)c2n1.

What is the InChIKey of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[5-(iodomethylsulfonyl)pyrimidin-2-yl]methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one?

The InChIKey is RHAVMOFIYJXJRD-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H21F3IN9O3S/c1-11-17(18(13-3-4-13)33-10-32-11)19-30-7-15-21(35-19)36(12(2)23(24,25)26)22(37)20(34-15)31-8-16-28-5-14(6-29-16)40(38,39)9-27/h5-7,10,12-13H,3-4,8-9H2,1-2H3,(H,31,34)/t12-/m0/s1.

What are the key properties of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[5-(iodomethylsulfonyl)pyrimidin-2-yl]methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one?

2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[5-(iodomethylsulfonyl)pyrimidin-2-yl]methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one has a molecular weight of 687.45 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[5-(iodomethylsulfonyl)pyrimidin-2-yl]methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one is sourced from PubChem (CID 163928972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).