N-[(1R,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide

C25H25N5O2 — CID 89266679

IUPACN-[(1R,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide
SMILESC#CC(=O)N[C@@H]1CCC[C@H](Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C25H25N5O2/c1-2-22(31)29-18-7-6-8-19(15-18)30-25-23(24(26)27-16-28-25)17-11-13-21(14-12-17)32-20-9-4-3-5-10-20/h1,3-5,9-14,16,18-19H,6-8,15H2,(H,29,31)(H3,26,27,28,30)/t18-,19+/m1/s1
InChIKeyZURLJXQVDDIBLA-MOPGFXCFSA-N
MW427.51 g/mol
LogP3.99
Rot. Bonds6

About N-[(1R,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide

N-[(1R,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide (PubChem CID 89266679) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide
PubChem CID89266679
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC NameN-[(1R,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide
SMILESC#CC(=O)N[C@@H]1CCC[C@H](Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C25H25N5O2/c1-2-22(31)29-18-7-6-8-19(15-18)30-25-23(24(26)27-16-28-25)17-11-13-21(14-12-17)32-20-9-4-3-5-10-20/h1,3-5,9-14,16,18-19H,6-8,15H2,(H,29,31)(H3,26,27,28,30)/t18-,19+/m1/s1
InChIKeyZURLJXQVDDIBLA-MOPGFXCFSA-N
XLogP3.99
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(1R,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide with MolForge

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Launch Full Analysis

Related Compounds

3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 71093028
N-[(1S,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 86721764
N-[(1R,3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]-2-cyanoprop-2-enamide
CID 90225762
methyl (3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylate
CID 71092984
N-[(1S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide
CID 129133289
1-[(1S,3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-en-1-one
CID 126625160
N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide
CID 78080160
trans-(1S,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-(methoxymethyl)cyclohexane-1-carboxamide
CID 71092765
5-(4-phenoxyphenyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 71092816
N-[6-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl]prop-2-enamide
CID 86721805
N-[4-[4-amino-9-methyl-5-(4-phenoxyphenyl)-8,9-dihydro-7H-pyrimido[5,4-c]azepin-8-yl]cyclohexyl]prop-2-ynamide
CID 123275774
N-[3-[[6-amino-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]cyclobutyl]-2-cyanoprop-2-enamide
CID 90226009

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide?
The IUPAC name of N-[(1R,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide (CID 89266679) is N-[(1R,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide.
What is the SMILES notation for N-[(1R,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide?
The canonical SMILES for N-[(1R,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide is C#CC(=O)N[C@@H]1CCC[C@H](Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1.
What is the InChIKey of N-[(1R,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide?
The InChIKey is ZURLJXQVDDIBLA-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-2-22(31)29-18-7-6-8-19(15-18)30-25-23(24(26)27-16-28-25)17-11-13-21(14-12-17)32-20-9-4-3-5-10-20/h1,3-5,9-14,16,18-19H,6-8,15H2,(H,29,31)(H3,26,27,28,30)/t18-,19+/m1/s1.
What are the key properties of N-[(1R,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide?
N-[(1R,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide has a molecular weight of 427.51 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide is sourced from PubChem (CID 89266679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).