(9S)-5-(3-chlorophenyl)-N-[4-(2,3-dihydroxypropoxy)-6-methylpyrimidin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C24H25ClN6O4 — CID 118969003

IUPAC(9S)-5-(3-chlorophenyl)-N-[4-(2,3-dihydroxypropoxy)-6-methylpyrimidin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1cc(OCC(O)CO)nc(NC(=O)N2c3nc(-c4cccc(Cl)c4)ccc3N3CC[C@H]2C3)n1
InChIInChI=1S/C24H25ClN6O4/c1-14-9-21(35-13-18(33)12-32)28-23(26-14)29-24(34)31-17-7-8-30(11-17)20-6-5-19(27-22(20)31)15-3-2-4-16(25)10-15/h2-6,9-10,17-18,32-33H,7-8,11-13H2,1H3,(H,26,28,29,34)/t17-,18?/m0/s1
InChIKeyQJJRSOGPOVCWKJ-ZENAZSQFSA-N
MW496.96 g/mol
LogP2.86
Rot. Bonds6

About (9S)-5-(3-chlorophenyl)-N-[4-(2,3-dihydroxypropoxy)-6-methylpyrimidin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-(3-chlorophenyl)-N-[4-(2,3-dihydroxypropoxy)-6-methylpyrimidin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118969003) has the molecular formula C24H25ClN6O4 and a molecular weight of 496.96 g/mol. Its IUPAC name is (9S)-5-(3-chlorophenyl)-N-[4-(2,3-dihydroxypropoxy)-6-methylpyrimidin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-5-(3-chlorophenyl)-N-[4-(2,3-dihydroxypropoxy)-6-methylpyrimidin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118969003
Molecular FormulaC24H25ClN6O4
Molecular Weight496.96 g/mol
Exact Mass496.16
IUPAC Name(9S)-5-(3-chlorophenyl)-N-[4-(2,3-dihydroxypropoxy)-6-methylpyrimidin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1cc(OCC(O)CO)nc(NC(=O)N2c3nc(-c4cccc(Cl)c4)ccc3N3CC[C@H]2C3)n1
InChIInChI=1S/C24H25ClN6O4/c1-14-9-21(35-13-18(33)12-32)28-23(26-14)29-24(34)31-17-7-8-30(11-17)20-6-5-19(27-22(20)31)15-3-2-4-16(25)10-15/h2-6,9-10,17-18,32-33H,7-8,11-13H2,1H3,(H,26,28,29,34)/t17-,18?/m0/s1
InChIKeyQJJRSOGPOVCWKJ-ZENAZSQFSA-N
XLogP2.86
TPSA123.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.96
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (9S)-5-(3-chlorophenyl)-N-[4-(2,3-dihydroxypropoxy)-6-methylpyrimidin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-5-(3-chlorophenyl)-N-[4-(2,3-dihydroxypropoxy)-6-methylpyrimidin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-5-(3-chlorophenyl)-N-[4-(2,3-dihydroxypropoxy)-6-methylpyrimidin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118969003) is (9S)-5-(3-chlorophenyl)-N-[4-(2,3-dihydroxypropoxy)-6-methylpyrimidin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-5-(3-chlorophenyl)-N-[4-(2,3-dihydroxypropoxy)-6-methylpyrimidin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-5-(3-chlorophenyl)-N-[4-(2,3-dihydroxypropoxy)-6-methylpyrimidin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cc1cc(OCC(O)CO)nc(NC(=O)N2c3nc(-c4cccc(Cl)c4)ccc3N3CC[C@H]2C3)n1.
What is the InChIKey of (9S)-5-(3-chlorophenyl)-N-[4-(2,3-dihydroxypropoxy)-6-methylpyrimidin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is QJJRSOGPOVCWKJ-ZENAZSQFSA-N. The full InChI is InChI=1S/C24H25ClN6O4/c1-14-9-21(35-13-18(33)12-32)28-23(26-14)29-24(34)31-17-7-8-30(11-17)20-6-5-19(27-22(20)31)15-3-2-4-16(25)10-15/h2-6,9-10,17-18,32-33H,7-8,11-13H2,1H3,(H,26,28,29,34)/t17-,18?/m0/s1.
What are the key properties of (9S)-5-(3-chlorophenyl)-N-[4-(2,3-dihydroxypropoxy)-6-methylpyrimidin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-5-(3-chlorophenyl)-N-[4-(2,3-dihydroxypropoxy)-6-methylpyrimidin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 496.96 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-(3-chlorophenyl)-N-[4-(2,3-dihydroxypropoxy)-6-methylpyrimidin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118969003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).