cis-(1R,2S)-2-[[5-fluoro-2-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide

C25H34FN7O2 — CID 59381852

IUPACcis-(1R,2S)-2-[[5-fluoro-2-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
SMILESCN1CCN(C(=O)CCCc2ccc(Nc3ncc(F)c(N[C@H]4CCC[C@H]4C(N)=O)n3)cc2)CC1
InChIInChI=1S/C25H34FN7O2/c1-32-12-14-33(15-13-32)22(34)7-2-4-17-8-10-18(11-9-17)29-25-28-16-20(26)24(31-25)30-21-6-3-5-19(21)23(27)35/h8-11,16,19,21H,2-7,12-15H2,1H3,(H2,27,35)(H2,28,29,30,31)/t19-,21+/m1/s1
InChIKeyLXILEPYMYZMEGO-CTNGQTDRSA-N
MW483.59 g/mol
LogP2.52
Rot. Bonds9

About cis-(1R,2S)-2-[[5-fluoro-2-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide

cis-(1R,2S)-2-[[5-fluoro-2-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide (PubChem CID 59381852) has the molecular formula C25H34FN7O2 and a molecular weight of 483.59 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[5-fluoro-2-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[5-fluoro-2-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
PubChem CID59381852
Molecular FormulaC25H34FN7O2
Molecular Weight483.59 g/mol
Exact Mass483.28
IUPAC Namecis-(1R,2S)-2-[[5-fluoro-2-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
SMILESCN1CCN(C(=O)CCCc2ccc(Nc3ncc(F)c(N[C@H]4CCC[C@H]4C(N)=O)n3)cc2)CC1
InChIInChI=1S/C25H34FN7O2/c1-32-12-14-33(15-13-32)22(34)7-2-4-17-8-10-18(11-9-17)29-25-28-16-20(26)24(31-25)30-21-6-3-5-19(21)23(27)35/h8-11,16,19,21H,2-7,12-15H2,1H3,(H2,27,35)(H2,28,29,30,31)/t19-,21+/m1/s1
InChIKeyLXILEPYMYZMEGO-CTNGQTDRSA-N
XLogP2.52
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[5-fluoro-2-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-[[5-fluoro-2-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide (CID 59381852) is cis-(1R,2S)-2-[[5-fluoro-2-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-[[5-fluoro-2-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-[[5-fluoro-2-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide is CN1CCN(C(=O)CCCc2ccc(Nc3ncc(F)c(N[C@H]4CCC[C@H]4C(N)=O)n3)cc2)CC1.
What is the InChIKey of cis-(1R,2S)-2-[[5-fluoro-2-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?
The InChIKey is LXILEPYMYZMEGO-CTNGQTDRSA-N. The full InChI is InChI=1S/C25H34FN7O2/c1-32-12-14-33(15-13-32)22(34)7-2-4-17-8-10-18(11-9-17)29-25-28-16-20(26)24(31-25)30-21-6-3-5-19(21)23(27)35/h8-11,16,19,21H,2-7,12-15H2,1H3,(H2,27,35)(H2,28,29,30,31)/t19-,21+/m1/s1.
What are the key properties of cis-(1R,2S)-2-[[5-fluoro-2-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?
cis-(1R,2S)-2-[[5-fluoro-2-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide has a molecular weight of 483.59 g/mol, XLogP of 2.52, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[5-fluoro-2-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 59381852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).