1-[4-[[[6-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one

C20H25N5O2 — CID 86721779

IUPAC1-[4-[[[6-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(OC)cc2)CC1
InChIInChI=1S/C20H25N5O2/c1-3-17(26)25-10-8-14(9-11-25)12-22-20-18(19(21)23-13-24-20)15-4-6-16(27-2)7-5-15/h3-7,13-14H,1,8-12H2,2H3,(H3,21,22,23,24)
InChIKeyYZQKQXLPIOQMIW-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.57
Rot. Bonds6

About 1-[4-[[[6-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[[[6-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 86721779) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-[4-[[[6-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[[[6-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID86721779
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name1-[4-[[[6-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(OC)cc2)CC1
InChIInChI=1S/C20H25N5O2/c1-3-17(26)25-10-8-14(9-11-25)12-22-20-18(19(21)23-13-24-20)15-4-6-16(27-2)7-5-15/h3-7,13-14H,1,8-12H2,2H3,(H3,21,22,23,24)
InChIKeyYZQKQXLPIOQMIW-UHFFFAOYSA-N
XLogP2.57
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.57
H-Bond Donors ≤ 52
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-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
N-[4-[4-amino-6-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]phenyl]benzamide
CID 89266752
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71092806
2-[4-[[[6-amino-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile
CID 90225769
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-hydroxypropan-1-one
CID 126625220
2-[4-[[[6-amino-5-[4-(4-hydroxyphenoxy)phenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile
CID 90225977
2-[4-[[[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile
CID 90225978
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
tert-butyl 4-[[[6-amino-5-[4-(3-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 170993433
[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone
CID 71092874

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[6-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[[[6-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one (CID 86721779) is 1-[4-[[[6-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[[[6-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[[[6-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(OC)cc2)CC1.
What is the InChIKey of 1-[4-[[[6-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is YZQKQXLPIOQMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-3-17(26)25-10-8-14(9-11-25)12-22-20-18(19(21)23-13-24-20)15-4-6-16(27-2)7-5-15/h3-7,13-14H,1,8-12H2,2H3,(H3,21,22,23,24).
What are the key properties of 1-[4-[[[6-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[[[6-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 367.45 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[6-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 86721779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).