N-[4-[4-amino-6-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]phenyl]benzamide

C25H26N6O2 — CID 89266752

IUPACN-[4-[4-amino-6-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]phenyl]benzamide
SMILESC=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(NC(=O)c3ccccc3)cc2)C1
InChIInChI=1S/C25H26N6O2/c1-2-21(32)31-13-12-17(15-31)14-27-24-22(23(26)28-16-29-24)18-8-10-20(11-9-18)30-25(33)19-6-4-3-5-7-19/h2-11,16-17H,1,12-15H2,(H,30,33)(H3,26,27,28,29)
InChIKeyFUOQAGICHFGKDU-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.42
Rot. Bonds7

About N-[4-[4-amino-6-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]phenyl]benzamide

N-[4-[4-amino-6-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]phenyl]benzamide (PubChem CID 89266752) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[4-[4-amino-6-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[4-amino-6-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]phenyl]benzamide
PubChem CID89266752
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC NameN-[4-[4-amino-6-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]phenyl]benzamide
SMILESC=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(NC(=O)c3ccccc3)cc2)C1
InChIInChI=1S/C25H26N6O2/c1-2-21(32)31-13-12-17(15-31)14-27-24-22(23(26)28-16-29-24)18-8-10-20(11-9-18)30-25(33)19-6-4-3-5-7-19/h2-11,16-17H,1,12-15H2,(H,30,33)(H3,26,27,28,29)
InChIKeyFUOQAGICHFGKDU-UHFFFAOYSA-N
XLogP3.42
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[[6-amino-5-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
CID 89266661
1-[4-[[[6-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
CID 86721779
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]but-2-en-1-one
CID 71093012
(E)-1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 86721857
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71092806
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-hydroxypropan-1-one
CID 126625220
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 78006688
1-[(3S,4S)-4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71092952
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one
CID 71093039
[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone
CID 71092874
molecular hydrogen;N-[(1-prop-2-enoylazetidin-3-yl)methyl]benzamide
CID 171506747
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 71113572

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-6-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]phenyl]benzamide?
The IUPAC name of N-[4-[4-amino-6-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]phenyl]benzamide (CID 89266752) is N-[4-[4-amino-6-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]phenyl]benzamide.
What is the SMILES notation for N-[4-[4-amino-6-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]phenyl]benzamide?
The canonical SMILES for N-[4-[4-amino-6-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]phenyl]benzamide is C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(NC(=O)c3ccccc3)cc2)C1.
What is the InChIKey of N-[4-[4-amino-6-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]phenyl]benzamide?
The InChIKey is FUOQAGICHFGKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-2-21(32)31-13-12-17(15-31)14-27-24-22(23(26)28-16-29-24)18-8-10-20(11-9-18)30-25(33)19-6-4-3-5-7-19/h2-11,16-17H,1,12-15H2,(H,30,33)(H3,26,27,28,29).
What are the key properties of N-[4-[4-amino-6-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]phenyl]benzamide?
N-[4-[4-amino-6-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]phenyl]benzamide has a molecular weight of 442.52 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-6-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]phenyl]benzamide is sourced from PubChem (CID 89266752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).