1-[4-[7-[cyclohexyl(methyl)amino]-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea;1-[4-[5-(2-methylazepane-1-carbonyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea

C64H86N14O6 — CID 158154759

IUPAC1-[4-[7-[cyclohexyl(methyl)amino]-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea;1-[4-[5-(2-methylazepane-1-carbonyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea
SMILESCC1CCCCCN1C(=O)c1cc(N(C)C2CCCCC2)n2nc(-c3ccc(NC(=O)NCC4CCCO4)cc3)cc2n1.CC1CCCCCN1C(=O)c1cc(N2CCCCC2)n2nc(-c3ccc(NC(=O)NCC4CCCO4)cc3)cc2n1
InChIInChI=1S/C33H45N7O3.C31H41N7O3/c1-23-10-5-4-8-18-39(23)32(41)29-21-31(38(2)26-11-6-3-7-12-26)40-30(36-29)20-28(37-40)24-14-16-25(17-15-24)35-33(42)34-22-27-13-9-19-43-27;1-22-9-4-2-7-17-37(22)30(39)27-20-29(36-15-5-3-6-16-36)38-28(34-27)19-26(35-38)23-11-13-24(14-12-23)33-31(40)32-21-25-10-8-18-41-25/h14-17,20-21,23,26-27H,3-13,18-19,22H2,1-2H3,(H2,34,35,42);11-14,19-20,22,25H,2-10,15-18,21H2,1H3,(H2,32,33,40)
InChIKeyFVNUPRLGUGYBTD-UHFFFAOYSA-N
MW1147.48 g/mol
LogP10.96
Rot. Bonds13

About 1-[4-[7-[cyclohexyl(methyl)amino]-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea;1-[4-[5-(2-methylazepane-1-carbonyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea

1-[4-[7-[cyclohexyl(methyl)amino]-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea;1-[4-[5-(2-methylazepane-1-carbonyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea (PubChem CID 158154759) has the molecular formula C64H86N14O6 and a molecular weight of 1147.48 g/mol. Its IUPAC name is 1-[4-[7-[cyclohexyl(methyl)amino]-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea;1-[4-[5-(2-methylazepane-1-carbonyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[7-[cyclohexyl(methyl)amino]-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea;1-[4-[5-(2-methylazepane-1-carbonyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea
PubChem CID158154759
Molecular FormulaC64H86N14O6
Molecular Weight1147.48 g/mol
Exact Mass1146.69
IUPAC Name1-[4-[7-[cyclohexyl(methyl)amino]-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea;1-[4-[5-(2-methylazepane-1-carbonyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea
SMILESCC1CCCCCN1C(=O)c1cc(N(C)C2CCCCC2)n2nc(-c3ccc(NC(=O)NCC4CCCO4)cc3)cc2n1.CC1CCCCCN1C(=O)c1cc(N2CCCCC2)n2nc(-c3ccc(NC(=O)NCC4CCCO4)cc3)cc2n1
InChIInChI=1S/C33H45N7O3.C31H41N7O3/c1-23-10-5-4-8-18-39(23)32(41)29-21-31(38(2)26-11-6-3-7-12-26)40-30(36-29)20-28(37-40)24-14-16-25(17-15-24)35-33(42)34-22-27-13-9-19-43-27;1-22-9-4-2-7-17-37(22)30(39)27-20-29(36-15-5-3-6-16-36)38-28(34-27)19-26(35-38)23-11-13-24(14-12-23)33-31(40)32-21-25-10-8-18-41-25/h14-17,20-21,23,26-27H,3-13,18-19,22H2,1-2H3,(H2,34,35,42);11-14,19-20,22,25H,2-10,15-18,21H2,1H3,(H2,32,33,40)
InChIKeyFVNUPRLGUGYBTD-UHFFFAOYSA-N
XLogP10.96
TPSA208.20 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.48
LogP ≤ 510.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 1-[4-[7-[cyclohexyl(methyl)amino]-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea;1-[4-[5-(2-methylazepane-1-carbonyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[cyclohexyl(methyl)amino]-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea;1-[4-[5-(2-methylazepane-1-carbonyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea?
The IUPAC name of 1-[4-[7-[cyclohexyl(methyl)amino]-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea;1-[4-[5-(2-methylazepane-1-carbonyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea (CID 158154759) is 1-[4-[7-[cyclohexyl(methyl)amino]-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea;1-[4-[5-(2-methylazepane-1-carbonyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 1-[4-[7-[cyclohexyl(methyl)amino]-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea;1-[4-[5-(2-methylazepane-1-carbonyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 1-[4-[7-[cyclohexyl(methyl)amino]-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea;1-[4-[5-(2-methylazepane-1-carbonyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea is CC1CCCCCN1C(=O)c1cc(N(C)C2CCCCC2)n2nc(-c3ccc(NC(=O)NCC4CCCO4)cc3)cc2n1.CC1CCCCCN1C(=O)c1cc(N2CCCCC2)n2nc(-c3ccc(NC(=O)NCC4CCCO4)cc3)cc2n1.
What is the InChIKey of 1-[4-[7-[cyclohexyl(methyl)amino]-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea;1-[4-[5-(2-methylazepane-1-carbonyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea?
The InChIKey is FVNUPRLGUGYBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N7O3.C31H41N7O3/c1-23-10-5-4-8-18-39(23)32(41)29-21-31(38(2)26-11-6-3-7-12-26)40-30(36-29)20-28(37-40)24-14-16-25(17-15-24)35-33(42)34-22-27-13-9-19-43-27;1-22-9-4-2-7-17-37(22)30(39)27-20-29(36-15-5-3-6-16-36)38-28(34-27)19-26(35-38)23-11-13-24(14-12-23)33-31(40)32-21-25-10-8-18-41-25/h14-17,20-21,23,26-27H,3-13,18-19,22H2,1-2H3,(H2,34,35,42);11-14,19-20,22,25H,2-10,15-18,21H2,1H3,(H2,32,33,40).
What are the key properties of 1-[4-[7-[cyclohexyl(methyl)amino]-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea;1-[4-[5-(2-methylazepane-1-carbonyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea?
1-[4-[7-[cyclohexyl(methyl)amino]-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea;1-[4-[5-(2-methylazepane-1-carbonyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea has a molecular weight of 1147.48 g/mol, XLogP of 10.96, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[cyclohexyl(methyl)amino]-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea;1-[4-[5-(2-methylazepane-1-carbonyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-3-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 158154759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).