cyclobutyl-[[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]azanium

C28H40N5O+ — CID 144944011

IUPACcyclobutyl-[[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]azanium
SMILESCCCC(C)Nc1ncc2c(-c3ccc(C[NH2+]C4CCC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C28H39N5O/c1-3-5-19(2)31-28-30-17-25-26(18-33(27(25)32-28)23-12-14-24(34)15-13-23)21-10-8-20(9-11-21)16-29-22-6-4-7-22/h8-11,17-19,22-24,29,34H,3-7,12-16H2,1-2H3,(H,30,31,32)/p+1
InChIKeyQHTKPNHZCJSSCM-UHFFFAOYSA-O
MW462.66 g/mol
LogP4.79
Rot. Bonds9

About cyclobutyl-[[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]azanium

cyclobutyl-[[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]azanium (PubChem CID 144944011) has the molecular formula C28H40N5O+ and a molecular weight of 462.66 g/mol. Its IUPAC name is cyclobutyl-[[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]azanium.

Molecular Properties

Compound Namecyclobutyl-[[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]azanium
PubChem CID144944011
Molecular FormulaC28H40N5O+
Molecular Weight462.66 g/mol
Exact Mass462.32
IUPAC Namecyclobutyl-[[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]azanium
SMILESCCCC(C)Nc1ncc2c(-c3ccc(C[NH2+]C4CCC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C28H39N5O/c1-3-5-19(2)31-28-30-17-25-26(18-33(27(25)32-28)23-12-14-24(34)15-13-23)21-10-8-20(9-11-21)16-29-22-6-4-7-22/h8-11,17-19,22-24,29,34H,3-7,12-16H2,1-2H3,(H,30,31,32)/p+1
InChIKeyQHTKPNHZCJSSCM-UHFFFAOYSA-O
XLogP4.79
TPSA79.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.66
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze cyclobutyl-[[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]azanium with MolForge

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Related Compounds

4-[5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118443576
4-[2-[[(2S)-1-cyclopropylpropan-2-yl]amino]-5-[4-(propylaminomethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118443531
4-[2-[[(1S)-1-cyclobutylethyl]amino]-5-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 144944012
4-[5-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 167242691
4-[5-(1-butan-2-ylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 146403019
4-[2-[[(2R)-1-methoxypropan-2-yl]amino]-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride
CID 166023780
tert-butyl 4-[[4-[7-(4-oxocyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate
CID 159680200
4-[5-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 146402947
4-[2-[[(2R)-1-methoxypropan-2-yl]amino]-5-[4-[[4-(1-methylsulfanylethyl)piperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 167242732
[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyridazin-4-ylmethanone
CID 146402954
4-[5-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 123301990
4-[5-(4-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118446435

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]azanium?
The IUPAC name of cyclobutyl-[[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]azanium (CID 144944011) is cyclobutyl-[[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]azanium.
What is the SMILES notation for cyclobutyl-[[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]azanium?
The canonical SMILES for cyclobutyl-[[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]azanium is CCCC(C)Nc1ncc2c(-c3ccc(C[NH2+]C4CCC4)cc3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of cyclobutyl-[[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]azanium?
The InChIKey is QHTKPNHZCJSSCM-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H39N5O/c1-3-5-19(2)31-28-30-17-25-26(18-33(27(25)32-28)23-12-14-24(34)15-13-23)21-10-8-20(9-11-21)16-29-22-6-4-7-22/h8-11,17-19,22-24,29,34H,3-7,12-16H2,1-2H3,(H,30,31,32)/p+1.
What are the key properties of cyclobutyl-[[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]azanium?
cyclobutyl-[[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]azanium has a molecular weight of 462.66 g/mol, XLogP of 4.79, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]azanium is sourced from PubChem (CID 144944011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).