2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride

C34H35ClF2N6O2 — CID 139534496

IUPAC2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride
SMILESCc1c(NC(=O)c2ccc(C(C)(C)O)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN4CCNCC4)cc3)cc12.Cl
InChIInChI=1S/C34H34F2N6O2.ClH/c1-20-26(15-24(35)16-29(20)41-33(43)25-9-8-23(14-28(25)36)34(2,3)44)31-27-17-30(40-32(27)39-19-38-31)22-6-4-21(5-7-22)18-42-12-10-37-11-13-42;/h4-9,14-17,19,37,44H,10-13,18H2,1-3H3,(H,41,43)(H,38,39,40);1H
InChIKeyCPVIKPXOJUFDGR-UHFFFAOYSA-N
MW633.14 g/mol
LogP6.19
Rot. Bonds7

About 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride

2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride (PubChem CID 139534496) has the molecular formula C34H35ClF2N6O2 and a molecular weight of 633.14 g/mol. Its IUPAC name is 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride
PubChem CID139534496
Molecular FormulaC34H35ClF2N6O2
Molecular Weight633.14 g/mol
Exact Mass632.25
IUPAC Name2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride
SMILESCc1c(NC(=O)c2ccc(C(C)(C)O)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN4CCNCC4)cc3)cc12.Cl
InChIInChI=1S/C34H34F2N6O2.ClH/c1-20-26(15-24(35)16-29(20)41-33(43)25-9-8-23(14-28(25)36)34(2,3)44)31-27-17-30(40-32(27)39-19-38-31)22-6-4-21(5-7-22)18-42-12-10-37-11-13-42;/h4-9,14-17,19,37,44H,10-13,18H2,1-3H3,(H,41,43)(H,38,39,40);1H
InChIKeyCPVIKPXOJUFDGR-UHFFFAOYSA-N
XLogP6.19
TPSA106.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.14
LogP ≤ 56.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride?
The IUPAC name of 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride (CID 139534496) is 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride.
What is the SMILES notation for 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride?
The canonical SMILES for 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride is Cc1c(NC(=O)c2ccc(C(C)(C)O)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN4CCNCC4)cc3)cc12.Cl.
What is the InChIKey of 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride?
The InChIKey is CPVIKPXOJUFDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F2N6O2.ClH/c1-20-26(15-24(35)16-29(20)41-33(43)25-9-8-23(14-28(25)36)34(2,3)44)31-27-17-30(40-32(27)39-19-38-31)22-6-4-21(5-7-22)18-42-12-10-37-11-13-42;/h4-9,14-17,19,37,44H,10-13,18H2,1-3H3,(H,41,43)(H,38,39,40);1H.
What are the key properties of 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride?
2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride has a molecular weight of 633.14 g/mol, XLogP of 6.19, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 139534496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).