4-amino-6-[3-amino-3-[[(2,4-difluorobenzoyl)amino]methyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide

C17H19F2N7O2 — CID 89446854

IUPAC4-amino-6-[3-amino-3-[[(2,4-difluorobenzoyl)amino]methyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide
SMILESNC(=O)c1c(N)ncnc1N1CCC(N)(CNC(=O)c2ccc(F)cc2F)C1
InChIInChI=1S/C17H19F2N7O2/c18-9-1-2-10(11(19)5-9)16(28)23-6-17(22)3-4-26(7-17)15-12(14(21)27)13(20)24-8-25-15/h1-2,5,8H,3-4,6-7,22H2,(H2,21,27)(H,23,28)(H2,20,24,25)
InChIKeyZIJPAZBDDUXIIX-UHFFFAOYSA-N
MW391.38 g/mol
LogP-0.23
Rot. Bonds5

About 4-amino-6-[3-amino-3-[[(2,4-difluorobenzoyl)amino]methyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide

4-amino-6-[3-amino-3-[[(2,4-difluorobenzoyl)amino]methyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 89446854) has the molecular formula C17H19F2N7O2 and a molecular weight of 391.38 g/mol. Its IUPAC name is 4-amino-6-[3-amino-3-[[(2,4-difluorobenzoyl)amino]methyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-6-[3-amino-3-[[(2,4-difluorobenzoyl)amino]methyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide
PubChem CID89446854
Molecular FormulaC17H19F2N7O2
Molecular Weight391.38 g/mol
Exact Mass391.16
IUPAC Name4-amino-6-[3-amino-3-[[(2,4-difluorobenzoyl)amino]methyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide
SMILESNC(=O)c1c(N)ncnc1N1CCC(N)(CNC(=O)c2ccc(F)cc2F)C1
InChIInChI=1S/C17H19F2N7O2/c18-9-1-2-10(11(19)5-9)16(28)23-6-17(22)3-4-26(7-17)15-12(14(21)27)13(20)24-8-25-15/h1-2,5,8H,3-4,6-7,22H2,(H2,21,27)(H,23,28)(H2,20,24,25)
InChIKeyZIJPAZBDDUXIIX-UHFFFAOYSA-N
XLogP-0.23
TPSA153.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[3-amino-3-[[(2,4-difluorobenzoyl)amino]methyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-6-[3-amino-3-[[(2,4-difluorobenzoyl)amino]methyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide (CID 89446854) is 4-amino-6-[3-amino-3-[[(2,4-difluorobenzoyl)amino]methyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-6-[3-amino-3-[[(2,4-difluorobenzoyl)amino]methyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-6-[3-amino-3-[[(2,4-difluorobenzoyl)amino]methyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide is NC(=O)c1c(N)ncnc1N1CCC(N)(CNC(=O)c2ccc(F)cc2F)C1.
What is the InChIKey of 4-amino-6-[3-amino-3-[[(2,4-difluorobenzoyl)amino]methyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is ZIJPAZBDDUXIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N7O2/c18-9-1-2-10(11(19)5-9)16(28)23-6-17(22)3-4-26(7-17)15-12(14(21)27)13(20)24-8-25-15/h1-2,5,8H,3-4,6-7,22H2,(H2,21,27)(H,23,28)(H2,20,24,25).
What are the key properties of 4-amino-6-[3-amino-3-[[(2,4-difluorobenzoyl)amino]methyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide?
4-amino-6-[3-amino-3-[[(2,4-difluorobenzoyl)amino]methyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 391.38 g/mol, XLogP of -0.23, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[3-amino-3-[[(2,4-difluorobenzoyl)amino]methyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 89446854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).