N-[6-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl]prop-2-enamide

C26H27N5O2 — CID 86721805

IUPACN-[6-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl]prop-2-enamide
SMILESC=CC(=O)NC1CC2(C1)CC(Nc1ncnc(N)c1-c1ccc(Oc3ccccc3)cc1)C2
InChIInChI=1S/C26H27N5O2/c1-2-22(32)30-18-12-26(13-18)14-19(15-26)31-25-23(24(27)28-16-29-25)17-8-10-21(11-9-17)33-20-6-4-3-5-7-20/h2-11,16,18-19H,1,12-15H2,(H,30,32)(H3,27,28,29,31)
InChIKeyMNRLAIAWOKCYRR-UHFFFAOYSA-N
MW441.54 g/mol
LogP4.54
Rot. Bonds7

About N-[6-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl]prop-2-enamide

N-[6-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl]prop-2-enamide (PubChem CID 86721805) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is N-[6-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[6-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl]prop-2-enamide
PubChem CID86721805
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC NameN-[6-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl]prop-2-enamide
SMILESC=CC(=O)NC1CC2(C1)CC(Nc1ncnc(N)c1-c1ccc(Oc3ccccc3)cc1)C2
InChIInChI=1S/C26H27N5O2/c1-2-22(32)30-18-12-26(13-18)14-19(15-26)31-25-23(24(27)28-16-29-25)17-8-10-21(11-9-17)33-20-6-4-3-5-7-20/h2-11,16,18-19H,1,12-15H2,(H,30,32)(H3,27,28,29,31)
InChIKeyMNRLAIAWOKCYRR-UHFFFAOYSA-N
XLogP4.54
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
1-[(1S,3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-en-1-one
CID 126625160
4-[4-[4-amino-6-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrimidin-5-yl]phenoxy]benzonitrile
CID 86721846
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
3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 71093028
4-N-[2-(2-chloroethoxy)-2-azaspiro[3.3]heptan-6-yl]-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 167032805
N-[4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 144501617
5-(4-phenoxyphenyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 71092816
methyl (3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylate
CID 71092984
N-[(1R,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide
CID 89266679

Frequently Asked Questions

What is the IUPAC name of N-[6-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl]prop-2-enamide?
The IUPAC name of N-[6-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl]prop-2-enamide (CID 86721805) is N-[6-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl]prop-2-enamide.
What is the SMILES notation for N-[6-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl]prop-2-enamide?
The canonical SMILES for N-[6-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl]prop-2-enamide is C=CC(=O)NC1CC2(C1)CC(Nc1ncnc(N)c1-c1ccc(Oc3ccccc3)cc1)C2.
What is the InChIKey of N-[6-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl]prop-2-enamide?
The InChIKey is MNRLAIAWOKCYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-2-22(32)30-18-12-26(13-18)14-19(15-26)31-25-23(24(27)28-16-29-25)17-8-10-21(11-9-17)33-20-6-4-3-5-7-20/h2-11,16,18-19H,1,12-15H2,(H,30,32)(H3,27,28,29,31).
What are the key properties of N-[6-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl]prop-2-enamide?
N-[6-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl]prop-2-enamide has a molecular weight of 441.54 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl]prop-2-enamide is sourced from PubChem (CID 86721805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).