(3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylic acid

C34H41F2N9O2 — CID 118164274

IUPAC(3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylic acid
SMILESCN1CCN(c2ccc(-c3nc(-c4cnc5ccc(F)cn45)nc(N(CCN4CCCC4)[C@@H]4CCCN(C(=O)O)C4)c3F)cc2)CC1
InChIInChI=1S/C34H41F2N9O2/c1-40-15-18-42(19-16-40)26-9-6-24(7-10-26)31-30(36)33(39-32(38-31)28-21-37-29-11-8-25(35)22-45(28)29)44(20-17-41-12-2-3-13-41)27-5-4-14-43(23-27)34(46)47/h6-11,21-22,27H,2-5,12-20,23H2,1H3,(H,46,47)/t27-/m1/s1
InChIKeyVAVKHAYJQGWSGW-HHHXNRCGSA-N
MW645.76 g/mol
LogP4.53
Rot. Bonds8

About (3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylic acid

(3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylic acid (PubChem CID 118164274) has the molecular formula C34H41F2N9O2 and a molecular weight of 645.76 g/mol. Its IUPAC name is (3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylic acid
PubChem CID118164274
Molecular FormulaC34H41F2N9O2
Molecular Weight645.76 g/mol
Exact Mass645.34
IUPAC Name(3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylic acid
SMILESCN1CCN(c2ccc(-c3nc(-c4cnc5ccc(F)cn45)nc(N(CCN4CCCC4)[C@@H]4CCCN(C(=O)O)C4)c3F)cc2)CC1
InChIInChI=1S/C34H41F2N9O2/c1-40-15-18-42(19-16-40)26-9-6-24(7-10-26)31-30(36)33(39-32(38-31)28-21-37-29-11-8-25(35)22-45(28)29)44(20-17-41-12-2-3-13-41)27-5-4-14-43(23-27)34(46)47/h6-11,21-22,27H,2-5,12-20,23H2,1H3,(H,46,47)/t27-/m1/s1
InChIKeyVAVKHAYJQGWSGW-HHHXNRCGSA-N
XLogP4.53
TPSA96.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.76
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylic acid (CID 118164274) is (3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylic acid is CN1CCN(c2ccc(-c3nc(-c4cnc5ccc(F)cn45)nc(N(CCN4CCCC4)[C@@H]4CCCN(C(=O)O)C4)c3F)cc2)CC1.
What is the InChIKey of (3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylic acid?
The InChIKey is VAVKHAYJQGWSGW-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H41F2N9O2/c1-40-15-18-42(19-16-40)26-9-6-24(7-10-26)31-30(36)33(39-32(38-31)28-21-37-29-11-8-25(35)22-45(28)29)44(20-17-41-12-2-3-13-41)27-5-4-14-43(23-27)34(46)47/h6-11,21-22,27H,2-5,12-20,23H2,1H3,(H,46,47)/t27-/m1/s1.
What are the key properties of (3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylic acid?
(3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylic acid has a molecular weight of 645.76 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 118164274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).