1-[8-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-5-azaspiro[3.5]nonan-3-yl]prop-2-en-1-one

C27H29N5O2 — CID 89266684

IUPAC1-[8-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-5-azaspiro[3.5]nonan-3-yl]prop-2-en-1-one
SMILESC=CC(=O)C1CCC12CC(Nc1ncnc(N)c1-c1ccc(Oc3ccccc3)cc1)CCN2
InChIInChI=1S/C27H29N5O2/c1-2-23(33)22-12-14-27(22)16-19(13-15-31-27)32-26-24(25(28)29-17-30-26)18-8-10-21(11-9-18)34-20-6-4-3-5-7-20/h2-11,17,19,22,31H,1,12-16H2,(H3,28,29,30,32)
InChIKeyZORXVIWFTVXXKZ-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.59
Rot. Bonds7

About 1-[8-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-5-azaspiro[3.5]nonan-3-yl]prop-2-en-1-one

1-[8-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-5-azaspiro[3.5]nonan-3-yl]prop-2-en-1-one (PubChem CID 89266684) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-[8-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-5-azaspiro[3.5]nonan-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[8-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-5-azaspiro[3.5]nonan-3-yl]prop-2-en-1-one
PubChem CID89266684
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name1-[8-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-5-azaspiro[3.5]nonan-3-yl]prop-2-en-1-one
SMILESC=CC(=O)C1CCC12CC(Nc1ncnc(N)c1-c1ccc(Oc3ccccc3)cc1)CCN2
InChIInChI=1S/C27H29N5O2/c1-2-23(33)22-12-14-27(22)16-19(13-15-31-27)32-26-24(25(28)29-17-30-26)18-8-10-21(11-9-18)34-20-6-4-3-5-7-20/h2-11,17,19,22,31H,1,12-16H2,(H3,28,29,30,32)
InChIKeyZORXVIWFTVXXKZ-UHFFFAOYSA-N
XLogP4.59
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[8-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-5-azaspiro[3.5]nonan-3-yl]prop-2-en-1-one 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

1-[(1S,3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-en-1-one
CID 126625160
N-[6-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl]prop-2-enamide
CID 86721805
5-(4-phenoxyphenyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 71092816
N-[(1S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide
CID 129133289
N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide
CID 78080160
N-[(1S,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 86721764
3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 71093028
methyl (3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylate
CID 71092984
4-[4-[4-amino-6-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrimidin-5-yl]phenoxy]benzonitrile
CID 86721846
(E)-1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71092905
N-[(1R,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide
CID 89266679
N-[(1R,3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]-2-cyanoprop-2-enamide
CID 90225762

Frequently Asked Questions

What is the IUPAC name of 1-[8-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-5-azaspiro[3.5]nonan-3-yl]prop-2-en-1-one?
The IUPAC name of 1-[8-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-5-azaspiro[3.5]nonan-3-yl]prop-2-en-1-one (CID 89266684) is 1-[8-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-5-azaspiro[3.5]nonan-3-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[8-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-5-azaspiro[3.5]nonan-3-yl]prop-2-en-1-one?
The canonical SMILES for 1-[8-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-5-azaspiro[3.5]nonan-3-yl]prop-2-en-1-one is C=CC(=O)C1CCC12CC(Nc1ncnc(N)c1-c1ccc(Oc3ccccc3)cc1)CCN2.
What is the InChIKey of 1-[8-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-5-azaspiro[3.5]nonan-3-yl]prop-2-en-1-one?
The InChIKey is ZORXVIWFTVXXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-2-23(33)22-12-14-27(22)16-19(13-15-31-27)32-26-24(25(28)29-17-30-26)18-8-10-21(11-9-18)34-20-6-4-3-5-7-20/h2-11,17,19,22,31H,1,12-16H2,(H3,28,29,30,32).
What are the key properties of 1-[8-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-5-azaspiro[3.5]nonan-3-yl]prop-2-en-1-one?
1-[8-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-5-azaspiro[3.5]nonan-3-yl]prop-2-en-1-one has a molecular weight of 455.56 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-5-azaspiro[3.5]nonan-3-yl]prop-2-en-1-one is sourced from PubChem (CID 89266684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).