5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperazin-1-ylethenyl)-2-pyridinyl]pyrimidin-2-amine

C26H28F2N8 — CID 146604042

IUPAC5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperazin-1-ylethenyl)-2-pyridinyl]pyrimidin-2-amine
SMILESC=C(c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCNCC1
InChIInChI=1S/C26H28F2N8/c1-15(2)36-17(4)32-25-20(27)11-19(12-22(25)36)24-21(28)14-31-26(34-24)33-23-6-5-18(13-30-23)16(3)35-9-7-29-8-10-35/h5-6,11-15,29H,3,7-10H2,1-2,4H3,(H,30,31,33,34)
InChIKeyICOOSDRUULENLW-UHFFFAOYSA-N
MW490.56 g/mol
LogP4.68
Rot. Bonds6

About 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperazin-1-ylethenyl)-2-pyridinyl]pyrimidin-2-amine

5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperazin-1-ylethenyl)-2-pyridinyl]pyrimidin-2-amine (PubChem CID 146604042) has the molecular formula C26H28F2N8 and a molecular weight of 490.56 g/mol. Its IUPAC name is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperazin-1-ylethenyl)-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperazin-1-ylethenyl)-2-pyridinyl]pyrimidin-2-amine
PubChem CID146604042
Molecular FormulaC26H28F2N8
Molecular Weight490.56 g/mol
Exact Mass490.24
IUPAC Name5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperazin-1-ylethenyl)-2-pyridinyl]pyrimidin-2-amine
SMILESC=C(c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCNCC1
InChIInChI=1S/C26H28F2N8/c1-15(2)36-17(4)32-25-20(27)11-19(12-22(25)36)24-21(28)14-31-26(34-24)33-23-6-5-18(13-30-23)16(3)35-9-7-29-8-10-35/h5-6,11-15,29H,3,7-10H2,1-2,4H3,(H,30,31,33,34)
InChIKeyICOOSDRUULENLW-UHFFFAOYSA-N
XLogP4.68
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperazin-1-ylethenyl)-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperazin-1-ylethenyl)-2-pyridinyl]pyrimidin-2-amine (CID 146604042) is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperazin-1-ylethenyl)-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperazin-1-ylethenyl)-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperazin-1-ylethenyl)-2-pyridinyl]pyrimidin-2-amine is C=C(c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)N1CCNCC1.
What is the InChIKey of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperazin-1-ylethenyl)-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is ICOOSDRUULENLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N8/c1-15(2)36-17(4)32-25-20(27)11-19(12-22(25)36)24-21(28)14-31-26(34-24)33-23-6-5-18(13-30-23)16(3)35-9-7-29-8-10-35/h5-6,11-15,29H,3,7-10H2,1-2,4H3,(H,30,31,33,34).
What are the key properties of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperazin-1-ylethenyl)-2-pyridinyl]pyrimidin-2-amine?
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperazin-1-ylethenyl)-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 490.56 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperazin-1-ylethenyl)-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 146604042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).