1-tert-butyl-N-[[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide

C52H62N18O2 — CID 118139418

IUPAC1-tert-butyl-N-[[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1cc(-c2cc(Nc3cc4n(n3)CCNC4)ncn2)ccc1CNC(=O)c1cnn(C(C)(C)C)c1.Cc1cc(-c2cc(Nc3cc4n(n3)CCNC4)ncn2)ccc1CNC(=O)c1cnn(C(C)(C)C)c1
InChIInChI=1S/2C26H31N9O/c2*1-17-9-18(5-6-19(17)12-28-25(36)20-13-31-35(15-20)26(2,3)4)22-11-23(30-16-29-22)32-24-10-21-14-27-7-8-34(21)33-24/h2*5-6,9-11,13,15-16,27H,7-8,12,14H2,1-4H3,(H,28,36)(H,29,30,32,33)
InChIKeyIRVFHBYOPQHZCI-UHFFFAOYSA-N
MW971.19 g/mol
LogP6.75
Rot. Bonds12

About 1-tert-butyl-N-[[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide

1-tert-butyl-N-[[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 118139418) has the molecular formula C52H62N18O2 and a molecular weight of 971.19 g/mol. Its IUPAC name is 1-tert-butyl-N-[[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID118139418
Molecular FormulaC52H62N18O2
Molecular Weight971.19 g/mol
Exact Mass970.53
IUPAC Name1-tert-butyl-N-[[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1cc(-c2cc(Nc3cc4n(n3)CCNC4)ncn2)ccc1CNC(=O)c1cnn(C(C)(C)C)c1.Cc1cc(-c2cc(Nc3cc4n(n3)CCNC4)ncn2)ccc1CNC(=O)c1cnn(C(C)(C)C)c1
InChIInChI=1S/2C26H31N9O/c2*1-17-9-18(5-6-19(17)12-28-25(36)20-13-31-35(15-20)26(2,3)4)22-11-23(30-16-29-22)32-24-10-21-14-27-7-8-34(21)33-24/h2*5-6,9-11,13,15-16,27H,7-8,12,14H2,1-4H3,(H,28,36)(H,29,30,32,33)
InChIKeyIRVFHBYOPQHZCI-UHFFFAOYSA-N
XLogP6.75
TPSA229.16 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500971.19
LogP ≤ 56.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 1-tert-butyl-N-[[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide with MolForge

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Related Compounds

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CID 137449874
CID 137449874
CID 137449909
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CID 146383311
CID 66556117
CID 66556117
CID 66556800
CID 66556800

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-[[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide (CID 118139418) is 1-tert-butyl-N-[[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide is Cc1cc(-c2cc(Nc3cc4n(n3)CCNC4)ncn2)ccc1CNC(=O)c1cnn(C(C)(C)C)c1.Cc1cc(-c2cc(Nc3cc4n(n3)CCNC4)ncn2)ccc1CNC(=O)c1cnn(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-N-[[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is IRVFHBYOPQHZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H31N9O/c2*1-17-9-18(5-6-19(17)12-28-25(36)20-13-31-35(15-20)26(2,3)4)22-11-23(30-16-29-22)32-24-10-21-14-27-7-8-34(21)33-24/h2*5-6,9-11,13,15-16,27H,7-8,12,14H2,1-4H3,(H,28,36)(H,29,30,32,33).
What are the key properties of 1-tert-butyl-N-[[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide?
1-tert-butyl-N-[[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 971.19 g/mol, XLogP of 6.75, 12 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 118139418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).