N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide

C22H29N7O — CID 170510670

IUPACN-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide
SMILESO=C(NCc1n[nH]c2c1CCCCC2)C1CCC(Nc2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C22H29N7O/c30-22(24-12-19-16-4-2-1-3-5-18(16)28-29-19)14-6-8-15(9-7-14)27-21-17-10-11-23-20(17)25-13-26-21/h10-11,13-15H,1-9,12H2,(H,24,30)(H,28,29)(H2,23,25,26,27)
InChIKeyDXLZAMYCWLSYNY-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.24
Rot. Bonds5

About N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide

N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide (PubChem CID 170510670) has the molecular formula C22H29N7O and a molecular weight of 407.52 g/mol. Its IUPAC name is N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide
PubChem CID170510670
Molecular FormulaC22H29N7O
Molecular Weight407.52 g/mol
Exact Mass407.24
IUPAC NameN-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide
SMILESO=C(NCc1n[nH]c2c1CCCCC2)C1CCC(Nc2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C22H29N7O/c30-22(24-12-19-16-4-2-1-3-5-18(16)28-29-19)14-6-8-15(9-7-14)27-21-17-10-11-23-20(17)25-13-26-21/h10-11,13-15H,1-9,12H2,(H,24,30)(H,28,29)(H2,23,25,26,27)
InChIKeyDXLZAMYCWLSYNY-UHFFFAOYSA-N
XLogP3.24
TPSA111.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide?
The IUPAC name of N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide (CID 170510670) is N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide?
The canonical SMILES for N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide is O=C(NCc1n[nH]c2c1CCCCC2)C1CCC(Nc2ncnc3[nH]ccc23)CC1.
What is the InChIKey of N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide?
The InChIKey is DXLZAMYCWLSYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O/c30-22(24-12-19-16-4-2-1-3-5-18(16)28-29-19)14-6-8-15(9-7-14)27-21-17-10-11-23-20(17)25-13-26-21/h10-11,13-15H,1-9,12H2,(H,24,30)(H,28,29)(H2,23,25,26,27).
What are the key properties of N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide?
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide has a molecular weight of 407.52 g/mol, XLogP of 3.24, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 170510670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).