trans-(1S,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-(methoxymethyl)cyclohexane-1-carboxamide

C25H29N5O3 — CID 71092765

IUPACtrans-(1S,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-(methoxymethyl)cyclohexane-1-carboxamide
SMILESCOCNC(=O)[C@H]1CCC[C@H](Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C25H29N5O3/c1-32-16-29-25(31)18-6-5-7-19(14-18)30-24-22(23(26)27-15-28-24)17-10-12-21(13-11-17)33-20-8-3-2-4-9-20/h2-4,8-13,15,18-19H,5-7,14,16H2,1H3,(H,29,31)(H3,26,27,28,30)/t18-,19-/m0/s1
InChIKeyXPKOCMLMLHDITR-OALUTQOASA-N
MW447.54 g/mol
LogP4.21
Rot. Bonds8

About trans-(1S,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-(methoxymethyl)cyclohexane-1-carboxamide

trans-(1S,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-(methoxymethyl)cyclohexane-1-carboxamide (PubChem CID 71092765) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-(methoxymethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-(methoxymethyl)cyclohexane-1-carboxamide
PubChem CID71092765
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Nametrans-(1S,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-(methoxymethyl)cyclohexane-1-carboxamide
SMILESCOCNC(=O)[C@H]1CCC[C@H](Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C25H29N5O3/c1-32-16-29-25(31)18-6-5-7-19(14-18)30-24-22(23(26)27-15-28-24)17-10-12-21(13-11-17)33-20-8-3-2-4-9-20/h2-4,8-13,15,18-19H,5-7,14,16H2,1H3,(H,29,31)(H3,26,27,28,30)/t18-,19-/m0/s1
InChIKeyXPKOCMLMLHDITR-OALUTQOASA-N
XLogP4.21
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

methyl (3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylate
CID 71092984
3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 71093028
1-[(1S,3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-en-1-one
CID 126625160
N-[(1R,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide
CID 89266679
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
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
5-(4-phenoxyphenyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 71092816
(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-[6-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl]prop-2-enamide
CID 86721805
(E)-2-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]-4-(dimethylamino)but-2-enenitrile
CID 90225778

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-(methoxymethyl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-(methoxymethyl)cyclohexane-1-carboxamide (CID 71092765) is trans-(1S,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-(methoxymethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-(methoxymethyl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-(methoxymethyl)cyclohexane-1-carboxamide is COCNC(=O)[C@H]1CCC[C@H](Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1.
What is the InChIKey of trans-(1S,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-(methoxymethyl)cyclohexane-1-carboxamide?
The InChIKey is XPKOCMLMLHDITR-OALUTQOASA-N. The full InChI is InChI=1S/C25H29N5O3/c1-32-16-29-25(31)18-6-5-7-19(14-18)30-24-22(23(26)27-15-28-24)17-10-12-21(13-11-17)33-20-8-3-2-4-9-20/h2-4,8-13,15,18-19H,5-7,14,16H2,1H3,(H,29,31)(H3,26,27,28,30)/t18-,19-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-(methoxymethyl)cyclohexane-1-carboxamide?
trans-(1S,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-(methoxymethyl)cyclohexane-1-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-(methoxymethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 71092765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).