N-benzyl-4-(cyclopropylamino)-2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyrimidine-5-carboxamide

C26H26F2N6O2 — CID 56673065

IUPACN-benzyl-4-(cyclopropylamino)-2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc(N2CCN(C(=O)c3c(F)cccc3F)CC2)nc1NC1CC1
InChIInChI=1S/C26H26F2N6O2/c27-20-7-4-8-21(28)22(20)25(36)33-11-13-34(14-12-33)26-30-16-19(23(32-26)31-18-9-10-18)24(35)29-15-17-5-2-1-3-6-17/h1-8,16,18H,9-15H2,(H,29,35)(H,30,31,32)
InChIKeyBYUCJIDUOZDIRZ-UHFFFAOYSA-N
MW492.53 g/mol
LogP3.22
Rot. Bonds7

About N-benzyl-4-(cyclopropylamino)-2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyrimidine-5-carboxamide

N-benzyl-4-(cyclopropylamino)-2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 56673065) has the molecular formula C26H26F2N6O2 and a molecular weight of 492.53 g/mol. Its IUPAC name is N-benzyl-4-(cyclopropylamino)-2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(cyclopropylamino)-2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyrimidine-5-carboxamide
PubChem CID56673065
Molecular FormulaC26H26F2N6O2
Molecular Weight492.53 g/mol
Exact Mass492.21
IUPAC NameN-benzyl-4-(cyclopropylamino)-2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc(N2CCN(C(=O)c3c(F)cccc3F)CC2)nc1NC1CC1
InChIInChI=1S/C26H26F2N6O2/c27-20-7-4-8-21(28)22(20)25(36)33-11-13-34(14-12-33)26-30-16-19(23(32-26)31-18-9-10-18)24(35)29-15-17-5-2-1-3-6-17/h1-8,16,18H,9-15H2,(H,29,35)(H,30,31,32)
InChIKeyBYUCJIDUOZDIRZ-UHFFFAOYSA-N
XLogP3.22
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(cyclopropylamino)-2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-4-(cyclopropylamino)-2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyrimidine-5-carboxamide (CID 56673065) is N-benzyl-4-(cyclopropylamino)-2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-4-(cyclopropylamino)-2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-4-(cyclopropylamino)-2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyrimidine-5-carboxamide is O=C(NCc1ccccc1)c1cnc(N2CCN(C(=O)c3c(F)cccc3F)CC2)nc1NC1CC1.
What is the InChIKey of N-benzyl-4-(cyclopropylamino)-2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is BYUCJIDUOZDIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6O2/c27-20-7-4-8-21(28)22(20)25(36)33-11-13-34(14-12-33)26-30-16-19(23(32-26)31-18-9-10-18)24(35)29-15-17-5-2-1-3-6-17/h1-8,16,18H,9-15H2,(H,29,35)(H,30,31,32).
What are the key properties of N-benzyl-4-(cyclopropylamino)-2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyrimidine-5-carboxamide?
N-benzyl-4-(cyclopropylamino)-2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 492.53 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(cyclopropylamino)-2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 56673065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).