4-(3-methylphenyl)-N-[(3S)-oxolan-3-yl]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine

C26H29N7O — CID 165045585

IUPAC4-(3-methylphenyl)-N-[(3S)-oxolan-3-yl]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine
SMILESCc1cccc(-c2cc(-c3cn(Cc4cccc(C(C)C)n4)nn3)nc(N[C@H]3CCOC3)n2)c1
InChIInChI=1S/C26H29N7O/c1-17(2)22-9-5-8-20(27-22)14-33-15-25(31-32-33)24-13-23(19-7-4-6-18(3)12-19)29-26(30-24)28-21-10-11-34-16-21/h4-9,12-13,15,17,21H,10-11,14,16H2,1-3H3,(H,28,29,30)/t21-/m0/s1
InChIKeyZIKGTNUGOCZSHE-NRFANRHFSA-N
MW455.57 g/mol
LogP4.48
Rot. Bonds7

About 4-(3-methylphenyl)-N-[(3S)-oxolan-3-yl]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine

4-(3-methylphenyl)-N-[(3S)-oxolan-3-yl]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine (PubChem CID 165045585) has the molecular formula C26H29N7O and a molecular weight of 455.57 g/mol. Its IUPAC name is 4-(3-methylphenyl)-N-[(3S)-oxolan-3-yl]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-methylphenyl)-N-[(3S)-oxolan-3-yl]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine
PubChem CID165045585
Molecular FormulaC26H29N7O
Molecular Weight455.57 g/mol
Exact Mass455.24
IUPAC Name4-(3-methylphenyl)-N-[(3S)-oxolan-3-yl]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine
SMILESCc1cccc(-c2cc(-c3cn(Cc4cccc(C(C)C)n4)nn3)nc(N[C@H]3CCOC3)n2)c1
InChIInChI=1S/C26H29N7O/c1-17(2)22-9-5-8-20(27-22)14-33-15-25(31-32-33)24-13-23(19-7-4-6-18(3)12-19)29-26(30-24)28-21-10-11-34-16-21/h4-9,12-13,15,17,21H,10-11,14,16H2,1-3H3,(H,28,29,30)/t21-/m0/s1
InChIKeyZIKGTNUGOCZSHE-NRFANRHFSA-N
XLogP4.48
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-N-[(3S)-oxolan-3-yl]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine?
The IUPAC name of 4-(3-methylphenyl)-N-[(3S)-oxolan-3-yl]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine (CID 165045585) is 4-(3-methylphenyl)-N-[(3S)-oxolan-3-yl]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-methylphenyl)-N-[(3S)-oxolan-3-yl]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(3-methylphenyl)-N-[(3S)-oxolan-3-yl]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine is Cc1cccc(-c2cc(-c3cn(Cc4cccc(C(C)C)n4)nn3)nc(N[C@H]3CCOC3)n2)c1.
What is the InChIKey of 4-(3-methylphenyl)-N-[(3S)-oxolan-3-yl]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine?
The InChIKey is ZIKGTNUGOCZSHE-NRFANRHFSA-N. The full InChI is InChI=1S/C26H29N7O/c1-17(2)22-9-5-8-20(27-22)14-33-15-25(31-32-33)24-13-23(19-7-4-6-18(3)12-19)29-26(30-24)28-21-10-11-34-16-21/h4-9,12-13,15,17,21H,10-11,14,16H2,1-3H3,(H,28,29,30)/t21-/m0/s1.
What are the key properties of 4-(3-methylphenyl)-N-[(3S)-oxolan-3-yl]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine?
4-(3-methylphenyl)-N-[(3S)-oxolan-3-yl]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine has a molecular weight of 455.57 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-N-[(3S)-oxolan-3-yl]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 165045585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).