N-cyclopentyl-6-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine

C29H35FN8S — CID 169073906

IUPACN-cyclopentyl-6-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine
SMILESCC(C)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nc(NC6CCCC6)sc5c4)n3)nc2)CC1
InChIInChI=1S/C29H35FN8S/c1-19(2)38-13-11-37(12-14-38)18-20-7-10-26(31-16-20)35-28-32-17-23(30)27(36-28)21-8-9-24-25(15-21)39-29(34-24)33-22-5-3-4-6-22/h7-10,15-17,19,22H,3-6,11-14,18H2,1-2H3,(H,33,34)(H,31,32,35,36)
InChIKeyJYRRTOFZIGEMAN-UHFFFAOYSA-N
MW546.72 g/mol
LogP5.91
Rot. Bonds8

About N-cyclopentyl-6-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine

N-cyclopentyl-6-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine (PubChem CID 169073906) has the molecular formula C29H35FN8S and a molecular weight of 546.72 g/mol. Its IUPAC name is N-cyclopentyl-6-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-cyclopentyl-6-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine
PubChem CID169073906
Molecular FormulaC29H35FN8S
Molecular Weight546.72 g/mol
Exact Mass546.27
IUPAC NameN-cyclopentyl-6-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine
SMILESCC(C)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nc(NC6CCCC6)sc5c4)n3)nc2)CC1
InChIInChI=1S/C29H35FN8S/c1-19(2)38-13-11-37(12-14-38)18-20-7-10-26(31-16-20)35-28-32-17-23(30)27(36-28)21-8-9-24-25(15-21)39-29(34-24)33-22-5-3-4-6-22/h7-10,15-17,19,22H,3-6,11-14,18H2,1-2H3,(H,33,34)(H,31,32,35,36)
InChIKeyJYRRTOFZIGEMAN-UHFFFAOYSA-N
XLogP5.91
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.72
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-cyclopentyl-6-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-6-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-cyclopentyl-6-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine (CID 169073906) is N-cyclopentyl-6-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-cyclopentyl-6-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-cyclopentyl-6-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine is CC(C)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nc(NC6CCCC6)sc5c4)n3)nc2)CC1.
What is the InChIKey of N-cyclopentyl-6-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine?
The InChIKey is JYRRTOFZIGEMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN8S/c1-19(2)38-13-11-37(12-14-38)18-20-7-10-26(31-16-20)35-28-32-17-23(30)27(36-28)21-8-9-24-25(15-21)39-29(34-24)33-22-5-3-4-6-22/h7-10,15-17,19,22H,3-6,11-14,18H2,1-2H3,(H,33,34)(H,31,32,35,36).
What are the key properties of N-cyclopentyl-6-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine?
N-cyclopentyl-6-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine has a molecular weight of 546.72 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-6-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 169073906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).