4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

C23H24ClN7O4 — CID 121359629

IUPAC4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCc1cc(-c2nc3c(cc2Cl)N2CCC(C2)N3C(=O)Nc2cc(OC[C@@H](O)CO)ncn2)ccn1
InChIInChI=1S/C23H24ClN7O4/c1-13-6-14(2-4-25-13)21-17(24)7-18-22(29-21)31(15-3-5-30(18)9-15)23(34)28-19-8-20(27-12-26-19)35-11-16(33)10-32/h2,4,6-8,12,15-16,32-33H,3,5,9-11H2,1H3,(H,26,27,28,34)/t15?,16-/m0/s1
InChIKeyDGAQJDJFMLVFSH-LYKKTTPLSA-N
MW497.94 g/mol
LogP2.26
Rot. Bonds6

About 4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 121359629) has the molecular formula C23H24ClN7O4 and a molecular weight of 497.94 g/mol. Its IUPAC name is 4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
PubChem CID121359629
Molecular FormulaC23H24ClN7O4
Molecular Weight497.94 g/mol
Exact Mass497.16
IUPAC Name4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCc1cc(-c2nc3c(cc2Cl)N2CCC(C2)N3C(=O)Nc2cc(OC[C@@H](O)CO)ncn2)ccn1
InChIInChI=1S/C23H24ClN7O4/c1-13-6-14(2-4-25-13)21-17(24)7-18-22(29-21)31(15-3-5-30(18)9-15)23(34)28-19-8-20(27-12-26-19)35-11-16(33)10-32/h2,4,6-8,12,15-16,32-33H,3,5,9-11H2,1H3,(H,26,27,28,34)/t15?,16-/m0/s1
InChIKeyDGAQJDJFMLVFSH-LYKKTTPLSA-N
XLogP2.26
TPSA136.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.94
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The IUPAC name of 4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 121359629) is 4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.
What is the SMILES notation for 4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The canonical SMILES for 4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is Cc1cc(-c2nc3c(cc2Cl)N2CCC(C2)N3C(=O)Nc2cc(OC[C@@H](O)CO)ncn2)ccn1.
What is the InChIKey of 4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The InChIKey is DGAQJDJFMLVFSH-LYKKTTPLSA-N. The full InChI is InChI=1S/C23H24ClN7O4/c1-13-6-14(2-4-25-13)21-17(24)7-18-22(29-21)31(15-3-5-30(18)9-15)23(34)28-19-8-20(27-12-26-19)35-11-16(33)10-32/h2,4,6-8,12,15-16,32-33H,3,5,9-11H2,1H3,(H,26,27,28,34)/t15?,16-/m0/s1.
What are the key properties of 4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 497.94 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 121359629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).