5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine;hydrochloride

C24H28ClFN8 — CID 156784264

IUPAC5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine;hydrochloride
SMILESCC(C)n1cc(-c2nc(Nc3ccc(CN4CCNCC4)cn3)ncc2F)c2ncccc21.Cl
InChIInChI=1S/C24H27FN8.ClH/c1-16(2)33-15-18(23-20(33)4-3-7-27-23)22-19(25)13-29-24(31-22)30-21-6-5-17(12-28-21)14-32-10-8-26-9-11-32;/h3-7,12-13,15-16,26H,8-11,14H2,1-2H3,(H,28,29,30,31);1H
InChIKeySTSBXDPWUWKMCU-UHFFFAOYSA-N
MW483.00 g/mol
LogP4.18
Rot. Bonds6

About 5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine;hydrochloride

5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine;hydrochloride (PubChem CID 156784264) has the molecular formula C24H28ClFN8 and a molecular weight of 483.00 g/mol. Its IUPAC name is 5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine;hydrochloride.

Molecular Properties

Compound Name5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine;hydrochloride
PubChem CID156784264
Molecular FormulaC24H28ClFN8
Molecular Weight483.00 g/mol
Exact Mass482.21
IUPAC Name5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine;hydrochloride
SMILESCC(C)n1cc(-c2nc(Nc3ccc(CN4CCNCC4)cn3)ncc2F)c2ncccc21.Cl
InChIInChI=1S/C24H27FN8.ClH/c1-16(2)33-15-18(23-20(33)4-3-7-27-23)22-19(25)13-29-24(31-22)30-21-6-5-17(12-28-21)14-32-10-8-26-9-11-32;/h3-7,12-13,15-16,26H,8-11,14H2,1-2H3,(H,28,29,30,31);1H
InChIKeySTSBXDPWUWKMCU-UHFFFAOYSA-N
XLogP4.18
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.00
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
CID 166631993
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine
CID 139357206
4-(2,7-dimethyl-3-propan-2-ylindazol-5-yl)-5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine
CID 162113533
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-pyridin-2-ylpyrimidin-2-amine
CID 175929946
6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-N,N-dimethyl-1,3-benzothiazol-2-amine;hydrochloride
CID 169073919
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine
CID 145006854
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-1-methyl-4-propan-2-yl-2,3-dihydroquinoxalin-6-yl)pyrimidin-2-amine
CID 166120742
[(2R)-1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-2-yl]methanol
CID 118859763
4-(2,7-dimethyl-3-propan-2-ylbenzimidazol-5-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
CID 130310819
N-[5-[(4-deuteriopiperidin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 175880453
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;molecular hydrogen
CID 155579593
N-cyclopentyl-6-[5-fluoro-2-[[5-(piperazin-1-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine
CID 169073900

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine;hydrochloride?
The IUPAC name of 5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine;hydrochloride (CID 156784264) is 5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine;hydrochloride.
What is the SMILES notation for 5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine;hydrochloride?
The canonical SMILES for 5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine;hydrochloride is CC(C)n1cc(-c2nc(Nc3ccc(CN4CCNCC4)cn3)ncc2F)c2ncccc21.Cl.
What is the InChIKey of 5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine;hydrochloride?
The InChIKey is STSBXDPWUWKMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN8.ClH/c1-16(2)33-15-18(23-20(33)4-3-7-27-23)22-19(25)13-29-24(31-22)30-21-6-5-17(12-28-21)14-32-10-8-26-9-11-32;/h3-7,12-13,15-16,26H,8-11,14H2,1-2H3,(H,28,29,30,31);1H.
What are the key properties of 5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine;hydrochloride?
5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine;hydrochloride has a molecular weight of 483.00 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 156784264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).