N-[4-[4-amino-3-(4-phenoxyphenyl)-3a,4-dihydropyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide

C26H28N6O2 — CID 146631640

IUPACN-[4-[4-amino-3-(4-phenoxyphenyl)-3a,4-dihydropyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)NC1CCC(N2N=C(c3ccc(Oc4ccccc4)cc3)C3C2=NC=NC3N)CC1
InChIInChI=1S/C26H28N6O2/c1-2-22(33)30-18-10-12-19(13-11-18)32-26-23(25(27)28-16-29-26)24(31-32)17-8-14-21(15-9-17)34-20-6-4-3-5-7-20/h2-9,14-16,18-19,23,25H,1,10-13,27H2,(H,30,33)
InChIKeyPXXVQYZCAPMKDO-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.45
Rot. Bonds6

About N-[4-[4-amino-3-(4-phenoxyphenyl)-3a,4-dihydropyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide

N-[4-[4-amino-3-(4-phenoxyphenyl)-3a,4-dihydropyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide (PubChem CID 146631640) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[4-[4-amino-3-(4-phenoxyphenyl)-3a,4-dihydropyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-amino-3-(4-phenoxyphenyl)-3a,4-dihydropyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide
PubChem CID146631640
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC NameN-[4-[4-amino-3-(4-phenoxyphenyl)-3a,4-dihydropyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)NC1CCC(N2N=C(c3ccc(Oc4ccccc4)cc3)C3C2=NC=NC3N)CC1
InChIInChI=1S/C26H28N6O2/c1-2-22(33)30-18-10-12-19(13-11-18)32-26-23(25(27)28-16-29-26)24(31-32)17-8-14-21(15-9-17)34-20-6-4-3-5-7-20/h2-9,14-16,18-19,23,25H,1,10-13,27H2,(H,30,33)
InChIKeyPXXVQYZCAPMKDO-UHFFFAOYSA-N
XLogP3.45
TPSA104.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-3-(4-phenoxyphenyl)-3a,4-dihydropyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide?
The IUPAC name of N-[4-[4-amino-3-(4-phenoxyphenyl)-3a,4-dihydropyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide (CID 146631640) is N-[4-[4-amino-3-(4-phenoxyphenyl)-3a,4-dihydropyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-amino-3-(4-phenoxyphenyl)-3a,4-dihydropyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide?
The canonical SMILES for N-[4-[4-amino-3-(4-phenoxyphenyl)-3a,4-dihydropyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide is C=CC(=O)NC1CCC(N2N=C(c3ccc(Oc4ccccc4)cc3)C3C2=NC=NC3N)CC1.
What is the InChIKey of N-[4-[4-amino-3-(4-phenoxyphenyl)-3a,4-dihydropyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide?
The InChIKey is PXXVQYZCAPMKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-2-22(33)30-18-10-12-19(13-11-18)32-26-23(25(27)28-16-29-26)24(31-32)17-8-14-21(15-9-17)34-20-6-4-3-5-7-20/h2-9,14-16,18-19,23,25H,1,10-13,27H2,(H,30,33).
What are the key properties of N-[4-[4-amino-3-(4-phenoxyphenyl)-3a,4-dihydropyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide?
N-[4-[4-amino-3-(4-phenoxyphenyl)-3a,4-dihydropyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide has a molecular weight of 456.55 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-3-(4-phenoxyphenyl)-3a,4-dihydropyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 146631640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).