4-[[(6R)-7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl]amino]-N-[(2R)-2-(cyclopropylmethyl)-1-piperidin-4-ylpiperidin-4-yl]-2-fluoro-5-methoxybenzamide

C38H49FN10O2 — CID 68571913

IUPAC4-[[(6R)-7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl]amino]-N-[(2R)-2-(cyclopropylmethyl)-1-piperidin-4-ylpiperidin-4-yl]-2-fluoro-5-methoxybenzamide
SMILESCC[C@@H]1c2c(C#N)ncn2-c2cnc(Nc3cc(F)c(C(=O)NC4CCN(C5CCNCC5)[C@H](CC5CC5)C4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C38H49FN10O2/c1-3-32-35-31(20-40)43-22-48(35)33-21-42-38(46-36(33)49(32)26-6-4-5-7-26)45-30-19-29(39)28(18-34(30)51-2)37(50)44-24-12-15-47(25-10-13-41-14-11-25)27(17-24)16-23-8-9-23/h18-19,21-27,32,41H,3-17H2,1-2H3,(H,44,50)(H,42,45,46)/t24?,27-,32-/m1/s1
InChIKeyJTFAPDUUJLXTEB-YOOWBVNCSA-N
MW696.88 g/mol
LogP5.75
Rot. Bonds10

About 4-[[(6R)-7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl]amino]-N-[(2R)-2-(cyclopropylmethyl)-1-piperidin-4-ylpiperidin-4-yl]-2-fluoro-5-methoxybenzamide

4-[[(6R)-7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl]amino]-N-[(2R)-2-(cyclopropylmethyl)-1-piperidin-4-ylpiperidin-4-yl]-2-fluoro-5-methoxybenzamide (PubChem CID 68571913) has the molecular formula C38H49FN10O2 and a molecular weight of 696.88 g/mol. Its IUPAC name is 4-[[(6R)-7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl]amino]-N-[(2R)-2-(cyclopropylmethyl)-1-piperidin-4-ylpiperidin-4-yl]-2-fluoro-5-methoxybenzamide.

Molecular Properties

Compound Name4-[[(6R)-7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl]amino]-N-[(2R)-2-(cyclopropylmethyl)-1-piperidin-4-ylpiperidin-4-yl]-2-fluoro-5-methoxybenzamide
PubChem CID68571913
Molecular FormulaC38H49FN10O2
Molecular Weight696.88 g/mol
Exact Mass696.40
IUPAC Name4-[[(6R)-7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl]amino]-N-[(2R)-2-(cyclopropylmethyl)-1-piperidin-4-ylpiperidin-4-yl]-2-fluoro-5-methoxybenzamide
SMILESCC[C@@H]1c2c(C#N)ncn2-c2cnc(Nc3cc(F)c(C(=O)NC4CCN(C5CCNCC5)[C@H](CC5CC5)C4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C38H49FN10O2/c1-3-32-35-31(20-40)43-22-48(35)33-21-42-38(46-36(33)49(32)26-6-4-5-7-26)45-30-19-29(39)28(18-34(30)51-2)37(50)44-24-12-15-47(25-10-13-41-14-11-25)27(17-24)16-23-8-9-23/h18-19,21-27,32,41H,3-17H2,1-2H3,(H,44,50)(H,42,45,46)/t24?,27-,32-/m1/s1
InChIKeyJTFAPDUUJLXTEB-YOOWBVNCSA-N
XLogP5.75
TPSA136.26 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.88
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-[[(6R)-7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl]amino]-N-[(2R)-2-(cyclopropylmethyl)-1-piperidin-4-ylpiperidin-4-yl]-2-fluoro-5-methoxybenzamide with MolForge

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Launch Full Analysis

Related Compounds

4-[[(6R)-7-cyano-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridin-3-yl]amino]-2-fluoro-5-methoxy-N-[4-[4-(2-methylpropyl)piperazin-1-yl]cyclohexyl]benzamide
CID 59252172
4-[(7-cyano-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-2-fluoro-5-methoxy-N-[4-[4-(2-methylpropyl)piperazin-1-yl]cyclohexyl]benzamide
CID 68572726
4-[(7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-2-fluorobenzamide
CID 68663658
4-[[(6R)-7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl]amino]-N-[4-(4-ethylpiperazin-1-yl)cyclohexyl]-3-methoxybenzamide
CID 59252143
4-[[(6R)-7-cyano-6-ethyl-5-propan-2-yl-6H-imidazo[1,5-f]pteridin-3-yl]amino]-2-fluoro-5-methoxybenzamide
CID 70908907
methyl 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2-fluoro-5-methoxybenzoate
CID 178015453
3-chloro-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridine-7-carbonitrile
CID 87501006
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(3-piperidin-4-yloxycyclobutyl)benzamide
CID 171081717
(7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[1-(piperidin-4-ylamino)ethenyl]anilino]-5-methyl-7H-pteridin-6-one
CID 89133996
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-methyl-N-[3-(piperidin-4-ylmethyl)cyclobutyl]benzamide
CID 171081724
N-(1-cyanoborinan-4-yl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzamide;ethane
CID 143783267
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxybenzamide
CID 59139944

Frequently Asked Questions

What is the IUPAC name of 4-[[(6R)-7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl]amino]-N-[(2R)-2-(cyclopropylmethyl)-1-piperidin-4-ylpiperidin-4-yl]-2-fluoro-5-methoxybenzamide?
The IUPAC name of 4-[[(6R)-7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl]amino]-N-[(2R)-2-(cyclopropylmethyl)-1-piperidin-4-ylpiperidin-4-yl]-2-fluoro-5-methoxybenzamide (CID 68571913) is 4-[[(6R)-7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl]amino]-N-[(2R)-2-(cyclopropylmethyl)-1-piperidin-4-ylpiperidin-4-yl]-2-fluoro-5-methoxybenzamide.
What is the SMILES notation for 4-[[(6R)-7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl]amino]-N-[(2R)-2-(cyclopropylmethyl)-1-piperidin-4-ylpiperidin-4-yl]-2-fluoro-5-methoxybenzamide?
The canonical SMILES for 4-[[(6R)-7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl]amino]-N-[(2R)-2-(cyclopropylmethyl)-1-piperidin-4-ylpiperidin-4-yl]-2-fluoro-5-methoxybenzamide is CC[C@@H]1c2c(C#N)ncn2-c2cnc(Nc3cc(F)c(C(=O)NC4CCN(C5CCNCC5)[C@H](CC5CC5)C4)cc3OC)nc2N1C1CCCC1.
What is the InChIKey of 4-[[(6R)-7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl]amino]-N-[(2R)-2-(cyclopropylmethyl)-1-piperidin-4-ylpiperidin-4-yl]-2-fluoro-5-methoxybenzamide?
The InChIKey is JTFAPDUUJLXTEB-YOOWBVNCSA-N. The full InChI is InChI=1S/C38H49FN10O2/c1-3-32-35-31(20-40)43-22-48(35)33-21-42-38(46-36(33)49(32)26-6-4-5-7-26)45-30-19-29(39)28(18-34(30)51-2)37(50)44-24-12-15-47(25-10-13-41-14-11-25)27(17-24)16-23-8-9-23/h18-19,21-27,32,41H,3-17H2,1-2H3,(H,44,50)(H,42,45,46)/t24?,27-,32-/m1/s1.
What are the key properties of 4-[[(6R)-7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl]amino]-N-[(2R)-2-(cyclopropylmethyl)-1-piperidin-4-ylpiperidin-4-yl]-2-fluoro-5-methoxybenzamide?
4-[[(6R)-7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl]amino]-N-[(2R)-2-(cyclopropylmethyl)-1-piperidin-4-ylpiperidin-4-yl]-2-fluoro-5-methoxybenzamide has a molecular weight of 696.88 g/mol, XLogP of 5.75, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6R)-7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl]amino]-N-[(2R)-2-(cyclopropylmethyl)-1-piperidin-4-ylpiperidin-4-yl]-2-fluoro-5-methoxybenzamide is sourced from PubChem (CID 68571913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).