4-(7-amino-1-benzofuran-2-yl)-N-[4-(4-amino-4-methylpiperidin-1-yl)phenyl]-5-(1,3-oxazol-5-yl)pyrimidin-2-amine

C27H27N7O2 — CID 169089919

IUPAC4-(7-amino-1-benzofuran-2-yl)-N-[4-(4-amino-4-methylpiperidin-1-yl)phenyl]-5-(1,3-oxazol-5-yl)pyrimidin-2-amine
SMILESCC1(N)CCN(c2ccc(Nc3ncc(-c4cnco4)c(-c4cc5cccc(N)c5o4)n3)cc2)CC1
InChIInChI=1S/C27H27N7O2/c1-27(29)9-11-34(12-10-27)19-7-5-18(6-8-19)32-26-31-14-20(23-15-30-16-35-23)24(33-26)22-13-17-3-2-4-21(28)25(17)36-22/h2-8,13-16H,9-12,28-29H2,1H3,(H,31,32,33)
InChIKeyUHPSVFJOIYTWJO-UHFFFAOYSA-N
MW481.56 g/mol
LogP5.19
Rot. Bonds5

About 4-(7-amino-1-benzofuran-2-yl)-N-[4-(4-amino-4-methylpiperidin-1-yl)phenyl]-5-(1,3-oxazol-5-yl)pyrimidin-2-amine

4-(7-amino-1-benzofuran-2-yl)-N-[4-(4-amino-4-methylpiperidin-1-yl)phenyl]-5-(1,3-oxazol-5-yl)pyrimidin-2-amine (PubChem CID 169089919) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 4-(7-amino-1-benzofuran-2-yl)-N-[4-(4-amino-4-methylpiperidin-1-yl)phenyl]-5-(1,3-oxazol-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(7-amino-1-benzofuran-2-yl)-N-[4-(4-amino-4-methylpiperidin-1-yl)phenyl]-5-(1,3-oxazol-5-yl)pyrimidin-2-amine
PubChem CID169089919
Molecular FormulaC27H27N7O2
Molecular Weight481.56 g/mol
Exact Mass481.22
IUPAC Name4-(7-amino-1-benzofuran-2-yl)-N-[4-(4-amino-4-methylpiperidin-1-yl)phenyl]-5-(1,3-oxazol-5-yl)pyrimidin-2-amine
SMILESCC1(N)CCN(c2ccc(Nc3ncc(-c4cnco4)c(-c4cc5cccc(N)c5o4)n3)cc2)CC1
InChIInChI=1S/C27H27N7O2/c1-27(29)9-11-34(12-10-27)19-7-5-18(6-8-19)32-26-31-14-20(23-15-30-16-35-23)24(33-26)22-13-17-3-2-4-21(28)25(17)36-22/h2-8,13-16H,9-12,28-29H2,1H3,(H,31,32,33)
InChIKeyUHPSVFJOIYTWJO-UHFFFAOYSA-N
XLogP5.19
TPSA132.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[1-[4-[[5-(1-benzofuran-2-yl)-4-[3-(2-hydroxypropan-2-yl)phenyl]pyrimidin-2-yl]amino]phenyl]-4-methylpiperidin-4-yl] carbamate
CID 175566637
methyl 1-methyl-2-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(1,3-oxazol-5-yl)pyrimidin-4-yl]imidazole-4-carboxylate
CID 169089903
5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)pyrimidin-2-amine
CID 90165813
4-[2-(3,3-difluoropyrrolidin-1-yl)-1,3-thiazol-5-yl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(1,3-oxazol-5-yl)pyrimidin-2-amine
CID 169089977
5-methyl-N-(4-morpholin-4-ylphenyl)-4-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)pyrimidin-2-amine
CID 90165845
N-[4-(4-methylpiperazin-1-yl)phenyl]-1-naphthalen-2-ylpyrazolo[3,4-d]pyrimidin-6-amine
CID 25000971
4-(3-aminophenoxy)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 141326176
1-[4-[4-(2-aminoanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]phenyl]ethanone
CID 155432556
6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-c][2,1]benzothiazin-2-amine
CID 90146060
4-(2-aminophenoxy)-5-chloro-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrimidin-2-amine
CID 59362995
7-(6-amino-2-pyridinyl)-6-cyclopropyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 155161286
5-fluoro-4-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 117078807

Frequently Asked Questions

What is the IUPAC name of 4-(7-amino-1-benzofuran-2-yl)-N-[4-(4-amino-4-methylpiperidin-1-yl)phenyl]-5-(1,3-oxazol-5-yl)pyrimidin-2-amine?
The IUPAC name of 4-(7-amino-1-benzofuran-2-yl)-N-[4-(4-amino-4-methylpiperidin-1-yl)phenyl]-5-(1,3-oxazol-5-yl)pyrimidin-2-amine (CID 169089919) is 4-(7-amino-1-benzofuran-2-yl)-N-[4-(4-amino-4-methylpiperidin-1-yl)phenyl]-5-(1,3-oxazol-5-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-(7-amino-1-benzofuran-2-yl)-N-[4-(4-amino-4-methylpiperidin-1-yl)phenyl]-5-(1,3-oxazol-5-yl)pyrimidin-2-amine?
The canonical SMILES for 4-(7-amino-1-benzofuran-2-yl)-N-[4-(4-amino-4-methylpiperidin-1-yl)phenyl]-5-(1,3-oxazol-5-yl)pyrimidin-2-amine is CC1(N)CCN(c2ccc(Nc3ncc(-c4cnco4)c(-c4cc5cccc(N)c5o4)n3)cc2)CC1.
What is the InChIKey of 4-(7-amino-1-benzofuran-2-yl)-N-[4-(4-amino-4-methylpiperidin-1-yl)phenyl]-5-(1,3-oxazol-5-yl)pyrimidin-2-amine?
The InChIKey is UHPSVFJOIYTWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2/c1-27(29)9-11-34(12-10-27)19-7-5-18(6-8-19)32-26-31-14-20(23-15-30-16-35-23)24(33-26)22-13-17-3-2-4-21(28)25(17)36-22/h2-8,13-16H,9-12,28-29H2,1H3,(H,31,32,33).
What are the key properties of 4-(7-amino-1-benzofuran-2-yl)-N-[4-(4-amino-4-methylpiperidin-1-yl)phenyl]-5-(1,3-oxazol-5-yl)pyrimidin-2-amine?
4-(7-amino-1-benzofuran-2-yl)-N-[4-(4-amino-4-methylpiperidin-1-yl)phenyl]-5-(1,3-oxazol-5-yl)pyrimidin-2-amine has a molecular weight of 481.56 g/mol, XLogP of 5.19, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-amino-1-benzofuran-2-yl)-N-[4-(4-amino-4-methylpiperidin-1-yl)phenyl]-5-(1,3-oxazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 169089919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).