2-[2-[(4-methylpiperazin-1-yl)methyl]-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide

C28H30F3N7O3 — CID 90390207

IUPAC2-[2-[(4-methylpiperazin-1-yl)methyl]-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide
SMILESCN1CCN(Cc2cc(Oc3ccc(C(F)(F)F)cc3)ccc2-c2nc(N[C@H]3CCNC3=O)cc(C(N)=O)n2)CC1
InChIInChI=1S/C28H30F3N7O3/c1-37-10-12-38(13-11-37)16-17-14-20(41-19-4-2-18(3-5-19)28(29,30)31)6-7-21(17)26-35-23(25(32)39)15-24(36-26)34-22-8-9-33-27(22)40/h2-7,14-15,22H,8-13,16H2,1H3,(H2,32,39)(H,33,40)(H,34,35,36)/t22-/m0/s1
InChIKeyGLJZYYUMGLUZJD-QFIPXVFZSA-N
MW569.59 g/mol
LogP3.10
Rot. Bonds8

About 2-[2-[(4-methylpiperazin-1-yl)methyl]-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide

2-[2-[(4-methylpiperazin-1-yl)methyl]-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide (PubChem CID 90390207) has the molecular formula C28H30F3N7O3 and a molecular weight of 569.59 g/mol. Its IUPAC name is 2-[2-[(4-methylpiperazin-1-yl)methyl]-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[2-[(4-methylpiperazin-1-yl)methyl]-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide
PubChem CID90390207
Molecular FormulaC28H30F3N7O3
Molecular Weight569.59 g/mol
Exact Mass569.24
IUPAC Name2-[2-[(4-methylpiperazin-1-yl)methyl]-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide
SMILESCN1CCN(Cc2cc(Oc3ccc(C(F)(F)F)cc3)ccc2-c2nc(N[C@H]3CCNC3=O)cc(C(N)=O)n2)CC1
InChIInChI=1S/C28H30F3N7O3/c1-37-10-12-38(13-11-37)16-17-14-20(41-19-4-2-18(3-5-19)28(29,30)31)6-7-21(17)26-35-23(25(32)39)15-24(36-26)34-22-8-9-33-27(22)40/h2-7,14-15,22H,8-13,16H2,1H3,(H2,32,39)(H,33,40)(H,34,35,36)/t22-/m0/s1
InChIKeyGLJZYYUMGLUZJD-QFIPXVFZSA-N
XLogP3.10
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.59
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methylpiperazin-1-yl)methyl]-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide?
The IUPAC name of 2-[2-[(4-methylpiperazin-1-yl)methyl]-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide (CID 90390207) is 2-[2-[(4-methylpiperazin-1-yl)methyl]-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[2-[(4-methylpiperazin-1-yl)methyl]-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[2-[(4-methylpiperazin-1-yl)methyl]-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide is CN1CCN(Cc2cc(Oc3ccc(C(F)(F)F)cc3)ccc2-c2nc(N[C@H]3CCNC3=O)cc(C(N)=O)n2)CC1.
What is the InChIKey of 2-[2-[(4-methylpiperazin-1-yl)methyl]-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide?
The InChIKey is GLJZYYUMGLUZJD-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H30F3N7O3/c1-37-10-12-38(13-11-37)16-17-14-20(41-19-4-2-18(3-5-19)28(29,30)31)6-7-21(17)26-35-23(25(32)39)15-24(36-26)34-22-8-9-33-27(22)40/h2-7,14-15,22H,8-13,16H2,1H3,(H2,32,39)(H,33,40)(H,34,35,36)/t22-/m0/s1.
What are the key properties of 2-[2-[(4-methylpiperazin-1-yl)methyl]-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide?
2-[2-[(4-methylpiperazin-1-yl)methyl]-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide has a molecular weight of 569.59 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methylpiperazin-1-yl)methyl]-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 90390207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).