2-cyclopropyl-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide

C26H31N7O3 — CID 139350106

IUPAC2-cyclopropyl-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide
SMILESCn1cnnc1CC1(c2cccc(NC(=O)c3cc(CN4CC[C@H](O)C4)nc(C4CC4)n3)c2)COC1
InChIInChI=1S/C26H31N7O3/c1-32-16-27-31-23(32)11-26(14-36-15-26)18-3-2-4-19(9-18)29-25(35)22-10-20(12-33-8-7-21(34)13-33)28-24(30-22)17-5-6-17/h2-4,9-10,16-17,21,34H,5-8,11-15H2,1H3,(H,29,35)/t21-/m0/s1
InChIKeyBYRXVJCDBHOTSQ-NRFANRHFSA-N
MW489.58 g/mol
LogP1.81
Rot. Bonds8

About 2-cyclopropyl-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide

2-cyclopropyl-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide (PubChem CID 139350106) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-cyclopropyl-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide
PubChem CID139350106
Molecular FormulaC26H31N7O3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Name2-cyclopropyl-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide
SMILESCn1cnnc1CC1(c2cccc(NC(=O)c3cc(CN4CC[C@H](O)C4)nc(C4CC4)n3)c2)COC1
InChIInChI=1S/C26H31N7O3/c1-32-16-27-31-23(32)11-26(14-36-15-26)18-3-2-4-19(9-18)29-25(35)22-10-20(12-33-8-7-21(34)13-33)28-24(30-22)17-5-6-17/h2-4,9-10,16-17,21,34H,5-8,11-15H2,1H3,(H,29,35)/t21-/m0/s1
InChIKeyBYRXVJCDBHOTSQ-NRFANRHFSA-N
XLogP1.81
TPSA118.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-cyclopropyl-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide (CID 139350106) is 2-cyclopropyl-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide is Cn1cnnc1CC1(c2cccc(NC(=O)c3cc(CN4CC[C@H](O)C4)nc(C4CC4)n3)c2)COC1.
What is the InChIKey of 2-cyclopropyl-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide?
The InChIKey is BYRXVJCDBHOTSQ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-32-16-27-31-23(32)11-26(14-36-15-26)18-3-2-4-19(9-18)29-25(35)22-10-20(12-33-8-7-21(34)13-33)28-24(30-22)17-5-6-17/h2-4,9-10,16-17,21,34H,5-8,11-15H2,1H3,(H,29,35)/t21-/m0/s1.
What are the key properties of 2-cyclopropyl-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide?
2-cyclopropyl-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 139350106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).