[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(cyclobuten-1-yl)methanone

C27H29N5O2 — CID 71474333

IUPAC[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(cyclobuten-1-yl)methanone
SMILESNc1ncnc(NCC2CCN(C(=O)C3=CCC3)CC2)c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H29N5O2/c28-25-24(20-9-11-23(12-10-20)34-22-7-2-1-3-8-22)26(31-18-30-25)29-17-19-13-15-32(16-14-19)27(33)21-5-4-6-21/h1-3,5,7-12,18-19H,4,6,13-17H2,(H3,28,29,30,31)
InChIKeySKYYKCUFKTXHJB-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.89
Rot. Bonds7

About [4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(cyclobuten-1-yl)methanone

[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(cyclobuten-1-yl)methanone (PubChem CID 71474333) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is [4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(cyclobuten-1-yl)methanone.

Molecular Properties

Compound Name[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(cyclobuten-1-yl)methanone
PubChem CID71474333
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(cyclobuten-1-yl)methanone
SMILESNc1ncnc(NCC2CCN(C(=O)C3=CCC3)CC2)c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H29N5O2/c28-25-24(20-9-11-23(12-10-20)34-22-7-2-1-3-8-22)26(31-18-30-25)29-17-19-13-15-32(16-14-19)27(33)21-5-4-6-21/h1-3,5,7-12,18-19H,4,6,13-17H2,(H3,28,29,30,31)
InChIKeySKYYKCUFKTXHJB-UHFFFAOYSA-N
XLogP4.89
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(cyclobuten-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Evobrutinib
CID 71479709
1-(4-(((6-Amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)amino)methyl)-4-fluoropiperidin-1-yl)prop-2-en-1-one
CID 86721856
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-(2-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}ethyl)pyrimidine-5-carboxamide
CID 16108905
5-(4-phenoxyphenyl)-N4-((1-(vinylsulfonyl)piperidin-4-yl)methyl)pyrimidine-4,6-diamine
CID 71474168
1-(4-(((6-Amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)amino)methyl)piperidin-1-yl)-2-chloroethanone
CID 71474335
1-(4-(((6-Amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)amino)methyl)piperidin-1-yl)prop-2-yn-1-one
CID 86721760
N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide
CID 134551003
N-[4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide
CID 134551056
N-[(8S)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide
CID 134551058
N~4~,N~4~-dimethyl-5-(4-phenoxyphenyl)-2,4-pyrimidinediamine
CID 1473168
N-(3-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)oxy)phenyl)acrylamide
CID 71473954
(R)-1-(3-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)amino)pyrrolidin-1-yl)prop-2-en-1-one
CID 71474166

Frequently Asked Questions

What is the IUPAC name of [4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(cyclobuten-1-yl)methanone?
The IUPAC name of [4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(cyclobuten-1-yl)methanone (CID 71474333) is [4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(cyclobuten-1-yl)methanone.
What is the SMILES notation for [4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(cyclobuten-1-yl)methanone?
The canonical SMILES for [4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(cyclobuten-1-yl)methanone is Nc1ncnc(NCC2CCN(C(=O)C3=CCC3)CC2)c1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of [4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(cyclobuten-1-yl)methanone?
The InChIKey is SKYYKCUFKTXHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c28-25-24(20-9-11-23(12-10-20)34-22-7-2-1-3-8-22)26(31-18-30-25)29-17-19-13-15-32(16-14-19)27(33)21-5-4-6-21/h1-3,5,7-12,18-19H,4,6,13-17H2,(H3,28,29,30,31).
What are the key properties of [4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(cyclobuten-1-yl)methanone?
[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(cyclobuten-1-yl)methanone has a molecular weight of 455.56 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(cyclobuten-1-yl)methanone is sourced from PubChem (CID 71474333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).