N-benzyl-4-(cyclopropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide

C25H34N6O2 — CID 56673066

IUPACN-benzyl-4-(cyclopropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc(N2CCN(CC3CCCOC3)CC2)nc1NC1CC1
InChIInChI=1S/C25H34N6O2/c32-24(26-15-19-5-2-1-3-6-19)22-16-27-25(29-23(22)28-21-8-9-21)31-12-10-30(11-13-31)17-20-7-4-14-33-18-20/h1-3,5-6,16,20-21H,4,7-15,17-18H2,(H,26,32)(H,27,28,29)
InChIKeyHVMJQIUPXKXGJP-UHFFFAOYSA-N
MW450.59 g/mol
LogP2.53
Rot. Bonds8

About N-benzyl-4-(cyclopropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide

N-benzyl-4-(cyclopropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 56673066) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is N-benzyl-4-(cyclopropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(cyclopropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide
PubChem CID56673066
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC NameN-benzyl-4-(cyclopropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc(N2CCN(CC3CCCOC3)CC2)nc1NC1CC1
InChIInChI=1S/C25H34N6O2/c32-24(26-15-19-5-2-1-3-6-19)22-16-27-25(29-23(22)28-21-8-9-21)31-12-10-30(11-13-31)17-20-7-4-14-33-18-20/h1-3,5-6,16,20-21H,4,7-15,17-18H2,(H,26,32)(H,27,28,29)
InChIKeyHVMJQIUPXKXGJP-UHFFFAOYSA-N
XLogP2.53
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

LY3410738
CID 135125140
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-(2-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}ethyl)pyrimidine-5-carboxamide
CID 16108893
2-{[(3r,4r)-3-Aminotetrahydro-2h-Pyran-4-Yl]amino}-4-[(4-Methylphenyl)amino]pyrimidine-5-Carboxamide
CID 46865656
PF-4840154
CID 53380803
(7s)-7-Amino-N-[(4-Fluorophenyl)methyl]-8-Oxo-2,9,16,18,21-Pentaazabicyclo[15.3.1]henicosa-1(21),17,19-Triene-20-Carboxamide
CID 74538669
Gsk143
CID 124037380
2-cyano-N-[(2R)-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl]-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide
CID 25071954
2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 56669642
2-[[(3S,4S)-4-aminooxan-3-yl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 56679796
N-(4-benzyl-1-methylpiperidin-4-yl)-2-cyano-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide
CID 11598043
2-cyano-N-[(2S)-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl]-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide
CID 44587897
2-cyano-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-4-(spiro[2.5]octan-6-ylmethylamino)pyrimidine-5-carboxamide
CID 44587937

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(cyclopropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-4-(cyclopropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide (CID 56673066) is N-benzyl-4-(cyclopropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-4-(cyclopropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-4-(cyclopropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide is O=C(NCc1ccccc1)c1cnc(N2CCN(CC3CCCOC3)CC2)nc1NC1CC1.
What is the InChIKey of N-benzyl-4-(cyclopropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is HVMJQIUPXKXGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2/c32-24(26-15-19-5-2-1-3-6-19)22-16-27-25(29-23(22)28-21-8-9-21)31-12-10-30(11-13-31)17-20-7-4-14-33-18-20/h1-3,5-6,16,20-21H,4,7-15,17-18H2,(H,26,32)(H,27,28,29).
What are the key properties of N-benzyl-4-(cyclopropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide?
N-benzyl-4-(cyclopropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 450.59 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(cyclopropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 56673066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).