5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R)-piperidin-3-yl]-N-(2-pyrrolidin-1-ylethyl)pyrimidin-4-amine

C33H41F2N9 — CID 118164365

IUPAC5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R)-piperidin-3-yl]-N-(2-pyrrolidin-1-ylethyl)pyrimidin-4-amine
SMILESCN1CCN(c2ccc(-c3nc(-c4cnc5ccc(F)cn45)nc(N(CCN4CCCC4)[C@@H]4CCCNC4)c3F)cc2)CC1
InChIInChI=1S/C33H41F2N9/c1-40-15-18-42(19-16-40)26-9-6-24(7-10-26)31-30(35)33(39-32(38-31)28-22-37-29-11-8-25(34)23-44(28)29)43(27-5-4-12-36-21-27)20-17-41-13-2-3-14-41/h6-11,22-23,27,36H,2-5,12-21H2,1H3/t27-/m1/s1
InChIKeyNWZKOBUVTNAGNC-HHHXNRCGSA-N
MW601.75 g/mol
LogP4.14
Rot. Bonds8

About 5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R)-piperidin-3-yl]-N-(2-pyrrolidin-1-ylethyl)pyrimidin-4-amine

5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R)-piperidin-3-yl]-N-(2-pyrrolidin-1-ylethyl)pyrimidin-4-amine (PubChem CID 118164365) has the molecular formula C33H41F2N9 and a molecular weight of 601.75 g/mol. Its IUPAC name is 5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R)-piperidin-3-yl]-N-(2-pyrrolidin-1-ylethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R)-piperidin-3-yl]-N-(2-pyrrolidin-1-ylethyl)pyrimidin-4-amine
PubChem CID118164365
Molecular FormulaC33H41F2N9
Molecular Weight601.75 g/mol
Exact Mass601.35
IUPAC Name5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R)-piperidin-3-yl]-N-(2-pyrrolidin-1-ylethyl)pyrimidin-4-amine
SMILESCN1CCN(c2ccc(-c3nc(-c4cnc5ccc(F)cn45)nc(N(CCN4CCCC4)[C@@H]4CCCNC4)c3F)cc2)CC1
InChIInChI=1S/C33H41F2N9/c1-40-15-18-42(19-16-40)26-9-6-24(7-10-26)31-30(35)33(39-32(38-31)28-22-37-29-11-8-25(34)23-44(28)29)43(27-5-4-12-36-21-27)20-17-41-13-2-3-14-41/h6-11,22-23,27,36H,2-5,12-21H2,1H3/t27-/m1/s1
InChIKeyNWZKOBUVTNAGNC-HHHXNRCGSA-N
XLogP4.14
TPSA68.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.75
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R)-piperidin-3-yl]-N-(2-pyrrolidin-1-ylethyl)pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R)-piperidin-3-yl]-N-(2-pyrrolidin-1-ylethyl)pyrimidin-4-amine?
The IUPAC name of 5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R)-piperidin-3-yl]-N-(2-pyrrolidin-1-ylethyl)pyrimidin-4-amine (CID 118164365) is 5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R)-piperidin-3-yl]-N-(2-pyrrolidin-1-ylethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R)-piperidin-3-yl]-N-(2-pyrrolidin-1-ylethyl)pyrimidin-4-amine?
The canonical SMILES for 5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R)-piperidin-3-yl]-N-(2-pyrrolidin-1-ylethyl)pyrimidin-4-amine is CN1CCN(c2ccc(-c3nc(-c4cnc5ccc(F)cn45)nc(N(CCN4CCCC4)[C@@H]4CCCNC4)c3F)cc2)CC1.
What is the InChIKey of 5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R)-piperidin-3-yl]-N-(2-pyrrolidin-1-ylethyl)pyrimidin-4-amine?
The InChIKey is NWZKOBUVTNAGNC-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H41F2N9/c1-40-15-18-42(19-16-40)26-9-6-24(7-10-26)31-30(35)33(39-32(38-31)28-22-37-29-11-8-25(34)23-44(28)29)43(27-5-4-12-36-21-27)20-17-41-13-2-3-14-41/h6-11,22-23,27,36H,2-5,12-21H2,1H3/t27-/m1/s1.
What are the key properties of 5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R)-piperidin-3-yl]-N-(2-pyrrolidin-1-ylethyl)pyrimidin-4-amine?
5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R)-piperidin-3-yl]-N-(2-pyrrolidin-1-ylethyl)pyrimidin-4-amine has a molecular weight of 601.75 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R)-piperidin-3-yl]-N-(2-pyrrolidin-1-ylethyl)pyrimidin-4-amine is sourced from PubChem (CID 118164365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).