4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide

C21H19Cl2FN6O2 — CID 134610537

IUPAC4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide
SMILESCN1CCN(c2ncc(NC(=O)c3cc(C(=O)c4c(Cl)ccc(Cl)c4F)c[nH]3)cn2)CC1
InChIInChI=1S/C21H19Cl2FN6O2/c1-29-4-6-30(7-5-29)21-26-10-13(11-27-21)28-20(32)16-8-12(9-25-16)19(31)17-14(22)2-3-15(23)18(17)24/h2-3,8-11,25H,4-7H2,1H3,(H,28,32)
InChIKeySURDAOBSMMRZNB-UHFFFAOYSA-N
MW477.33 g/mol
LogP3.49
Rot. Bonds5

About 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide

4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide (PubChem CID 134610537) has the molecular formula C21H19Cl2FN6O2 and a molecular weight of 477.33 g/mol. Its IUPAC name is 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide
PubChem CID134610537
Molecular FormulaC21H19Cl2FN6O2
Molecular Weight477.33 g/mol
Exact Mass476.09
IUPAC Name4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide
SMILESCN1CCN(c2ncc(NC(=O)c3cc(C(=O)c4c(Cl)ccc(Cl)c4F)c[nH]3)cn2)CC1
InChIInChI=1S/C21H19Cl2FN6O2/c1-29-4-6-30(7-5-29)21-26-10-13(11-27-21)28-20(32)16-8-12(9-25-16)19(31)17-14(22)2-3-15(23)18(17)24/h2-3,8-11,25H,4-7H2,1H3,(H,28,32)
InChIKeySURDAOBSMMRZNB-UHFFFAOYSA-N
XLogP3.49
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.33
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

Erk5-IN-4
CID 118959090
Pyrimidine-4-carboxamide, 64
CID 44520959
Pyrimidine-4-carboxamide, 66
CID 44520960
5-(2-aminopyrimidin-4-yl)-2-(2-chlorophenyl)-1H-pyrrole-3-carboxamide
CID 24809801
5-(2-aminopyrimidin-4-yl)-2-(4-chloro-2-fluorophenyl)-1H-pyrrole-3-carboxamide
CID 24809834
1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione
CID 25027073
6,7-dichloro-4-(4-fluoro-3-(4-(pyrimidin-2-yl)piperazine-1-carbonyl)benzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46229850
5-(2-aminopyrimidin-4-yl)-2-(3-chlorophenyl)-1H-pyrrole-3-carboxamide
CID 57659282
5-(2-aminopyrimidin-4-yl)-2-(2,5-dichlorophenyl)-1H-pyrrole-3-carboxamide
CID 66571005
5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-1H-pyrrole-3-carboxamide
CID 66571008
5-(2-aminopyrimidin-4-yl)-2-(2-chloro-5-methylphenyl)-1H-pyrrole-3-carboxamide
CID 66571009
5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-methyl-1H-pyrrole-3-carboxamide
CID 66571138

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide (CID 134610537) is 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide is CN1CCN(c2ncc(NC(=O)c3cc(C(=O)c4c(Cl)ccc(Cl)c4F)c[nH]3)cn2)CC1.
What is the InChIKey of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is SURDAOBSMMRZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN6O2/c1-29-4-6-30(7-5-29)21-26-10-13(11-27-21)28-20(32)16-8-12(9-25-16)19(31)17-14(22)2-3-15(23)18(17)24/h2-3,8-11,25H,4-7H2,1H3,(H,28,32).
What are the key properties of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide?
4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 477.33 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 134610537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).