2-[2-[(cyclopropylamino)methyl]-4-(4-fluorophenoxy)phenyl]-6-[(2-hydroxypyrrolidin-3-yl)amino]pyrimidine-4-carboxamide

C25H27FN6O3 — CID 123163303

IUPAC2-[2-[(cyclopropylamino)methyl]-4-(4-fluorophenoxy)phenyl]-6-[(2-hydroxypyrrolidin-3-yl)amino]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(NC2CCNC2O)nc(-c2ccc(Oc3ccc(F)cc3)cc2CNC2CC2)n1
InChIInChI=1S/C25H27FN6O3/c26-15-1-5-17(6-2-15)35-18-7-8-19(14(11-18)13-29-16-3-4-16)24-31-21(23(27)33)12-22(32-24)30-20-9-10-28-25(20)34/h1-2,5-8,11-12,16,20,25,28-29,34H,3-4,9-10,13H2,(H2,27,33)(H,30,31,32)
InChIKeyAIVUTEOFOWVZRR-UHFFFAOYSA-N
MW478.53 g/mol
LogP2.52
Rot. Bonds9

About 2-[2-[(cyclopropylamino)methyl]-4-(4-fluorophenoxy)phenyl]-6-[(2-hydroxypyrrolidin-3-yl)amino]pyrimidine-4-carboxamide

2-[2-[(cyclopropylamino)methyl]-4-(4-fluorophenoxy)phenyl]-6-[(2-hydroxypyrrolidin-3-yl)amino]pyrimidine-4-carboxamide (PubChem CID 123163303) has the molecular formula C25H27FN6O3 and a molecular weight of 478.53 g/mol. Its IUPAC name is 2-[2-[(cyclopropylamino)methyl]-4-(4-fluorophenoxy)phenyl]-6-[(2-hydroxypyrrolidin-3-yl)amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[2-[(cyclopropylamino)methyl]-4-(4-fluorophenoxy)phenyl]-6-[(2-hydroxypyrrolidin-3-yl)amino]pyrimidine-4-carboxamide
PubChem CID123163303
Molecular FormulaC25H27FN6O3
Molecular Weight478.53 g/mol
Exact Mass478.21
IUPAC Name2-[2-[(cyclopropylamino)methyl]-4-(4-fluorophenoxy)phenyl]-6-[(2-hydroxypyrrolidin-3-yl)amino]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(NC2CCNC2O)nc(-c2ccc(Oc3ccc(F)cc3)cc2CNC2CC2)n1
InChIInChI=1S/C25H27FN6O3/c26-15-1-5-17(6-2-15)35-18-7-8-19(14(11-18)13-29-16-3-4-16)24-31-21(23(27)33)12-22(32-24)30-20-9-10-28-25(20)34/h1-2,5-8,11-12,16,20,25,28-29,34H,3-4,9-10,13H2,(H2,27,33)(H,30,31,32)
InChIKeyAIVUTEOFOWVZRR-UHFFFAOYSA-N
XLogP2.52
TPSA134.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(cyclopropylamino)methyl]-4-(4-fluorophenoxy)phenyl]-6-[(2-hydroxypyrrolidin-3-yl)amino]pyrimidine-4-carboxamide?
The IUPAC name of 2-[2-[(cyclopropylamino)methyl]-4-(4-fluorophenoxy)phenyl]-6-[(2-hydroxypyrrolidin-3-yl)amino]pyrimidine-4-carboxamide (CID 123163303) is 2-[2-[(cyclopropylamino)methyl]-4-(4-fluorophenoxy)phenyl]-6-[(2-hydroxypyrrolidin-3-yl)amino]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[2-[(cyclopropylamino)methyl]-4-(4-fluorophenoxy)phenyl]-6-[(2-hydroxypyrrolidin-3-yl)amino]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[2-[(cyclopropylamino)methyl]-4-(4-fluorophenoxy)phenyl]-6-[(2-hydroxypyrrolidin-3-yl)amino]pyrimidine-4-carboxamide is NC(=O)c1cc(NC2CCNC2O)nc(-c2ccc(Oc3ccc(F)cc3)cc2CNC2CC2)n1.
What is the InChIKey of 2-[2-[(cyclopropylamino)methyl]-4-(4-fluorophenoxy)phenyl]-6-[(2-hydroxypyrrolidin-3-yl)amino]pyrimidine-4-carboxamide?
The InChIKey is AIVUTEOFOWVZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3/c26-15-1-5-17(6-2-15)35-18-7-8-19(14(11-18)13-29-16-3-4-16)24-31-21(23(27)33)12-22(32-24)30-20-9-10-28-25(20)34/h1-2,5-8,11-12,16,20,25,28-29,34H,3-4,9-10,13H2,(H2,27,33)(H,30,31,32).
What are the key properties of 2-[2-[(cyclopropylamino)methyl]-4-(4-fluorophenoxy)phenyl]-6-[(2-hydroxypyrrolidin-3-yl)amino]pyrimidine-4-carboxamide?
2-[2-[(cyclopropylamino)methyl]-4-(4-fluorophenoxy)phenyl]-6-[(2-hydroxypyrrolidin-3-yl)amino]pyrimidine-4-carboxamide has a molecular weight of 478.53 g/mol, XLogP of 2.52, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(cyclopropylamino)methyl]-4-(4-fluorophenoxy)phenyl]-6-[(2-hydroxypyrrolidin-3-yl)amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 123163303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).