N-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-3-[(2-chlorobenzoyl)amino]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide

C27H29ClN6O2 — CID 77192197

IUPACN-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-3-[(2-chlorobenzoyl)amino]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)C(NC(=O)c1ccccc1Cl)CC2)C1CCN(c2ccnc(N)n2)CC1
InChIInChI=1S/C27H29ClN6O2/c1-33(19-11-14-34(15-12-19)24-10-13-30-27(29)32-24)26(36)18-7-6-17-8-9-23(21(17)16-18)31-25(35)20-4-2-3-5-22(20)28/h2-7,10,13,16,19,23H,8-9,11-12,14-15H2,1H3,(H,31,35)(H2,29,30,32)
InChIKeyCCMJTVMYXNCXDG-UHFFFAOYSA-N
MW505.02 g/mol
LogP3.87
Rot. Bonds5

About N-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-3-[(2-chlorobenzoyl)amino]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide

N-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-3-[(2-chlorobenzoyl)amino]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 77192197) has the molecular formula C27H29ClN6O2 and a molecular weight of 505.02 g/mol. Its IUPAC name is N-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-3-[(2-chlorobenzoyl)amino]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide.

Molecular Properties

Compound NameN-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-3-[(2-chlorobenzoyl)amino]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
PubChem CID77192197
Molecular FormulaC27H29ClN6O2
Molecular Weight505.02 g/mol
Exact Mass504.20
IUPAC NameN-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-3-[(2-chlorobenzoyl)amino]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)C(NC(=O)c1ccccc1Cl)CC2)C1CCN(c2ccnc(N)n2)CC1
InChIInChI=1S/C27H29ClN6O2/c1-33(19-11-14-34(15-12-19)24-10-13-30-27(29)32-24)26(36)18-7-6-17-8-9-23(21(17)16-18)31-25(35)20-4-2-3-5-22(20)28/h2-7,10,13,16,19,23H,8-9,11-12,14-15H2,1H3,(H,31,35)(H2,29,30,32)
InChIKeyCCMJTVMYXNCXDG-UHFFFAOYSA-N
XLogP3.87
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.02
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-3-[(2-chlorobenzoyl)amino]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?
The IUPAC name of N-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-3-[(2-chlorobenzoyl)amino]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide (CID 77192197) is N-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-3-[(2-chlorobenzoyl)amino]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide.
What is the SMILES notation for N-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-3-[(2-chlorobenzoyl)amino]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?
The canonical SMILES for N-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-3-[(2-chlorobenzoyl)amino]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide is CN(C(=O)c1ccc2c(c1)C(NC(=O)c1ccccc1Cl)CC2)C1CCN(c2ccnc(N)n2)CC1.
What is the InChIKey of N-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-3-[(2-chlorobenzoyl)amino]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?
The InChIKey is CCMJTVMYXNCXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O2/c1-33(19-11-14-34(15-12-19)24-10-13-30-27(29)32-24)26(36)18-7-6-17-8-9-23(21(17)16-18)31-25(35)20-4-2-3-5-22(20)28/h2-7,10,13,16,19,23H,8-9,11-12,14-15H2,1H3,(H,31,35)(H2,29,30,32).
What are the key properties of N-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-3-[(2-chlorobenzoyl)amino]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?
N-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-3-[(2-chlorobenzoyl)amino]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 505.02 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-3-[(2-chlorobenzoyl)amino]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 77192197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).