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

C25H25FN6O3 — CID 85469833

IUPAC2-[2-[(cyclopropylamino)methyl]-4-(4-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N[C@H]2CCNC2=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2CNC2CC2)n1
InChIInChI=1S/C25H25FN6O3/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/h1-2,5-8,11-12,16,20,29H,3-4,9-10,13H2,(H2,27,33)(H,28,34)(H,30,31,32)/t20-/m0/s1
InChIKeyAPZAUWXBOMOOEU-FQEVSTJZSA-N
MW476.51 g/mol
LogP2.73
Rot. Bonds9

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

2-[2-[(cyclopropylamino)methyl]-4-(4-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide (PubChem CID 85469833) has the molecular formula C25H25FN6O3 and a molecular weight of 476.51 g/mol. Its IUPAC name is 2-[2-[(cyclopropylamino)methyl]-4-(4-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[2-[(cyclopropylamino)methyl]-4-(4-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide
PubChem CID85469833
Molecular FormulaC25H25FN6O3
Molecular Weight476.51 g/mol
Exact Mass476.20
IUPAC Name2-[2-[(cyclopropylamino)methyl]-4-(4-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N[C@H]2CCNC2=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2CNC2CC2)n1
InChIInChI=1S/C25H25FN6O3/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/h1-2,5-8,11-12,16,20,29H,3-4,9-10,13H2,(H2,27,33)(H,28,34)(H,30,31,32)/t20-/m0/s1
InChIKeyAPZAUWXBOMOOEU-FQEVSTJZSA-N
XLogP2.73
TPSA131.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(cyclopropylamino)methyl]-4-(4-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide?
The IUPAC name of 2-[2-[(cyclopropylamino)methyl]-4-(4-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide (CID 85469833) is 2-[2-[(cyclopropylamino)methyl]-4-(4-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[2-[(cyclopropylamino)methyl]-4-(4-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[2-[(cyclopropylamino)methyl]-4-(4-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide is NC(=O)c1cc(N[C@H]2CCNC2=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2CNC2CC2)n1.
What is the InChIKey of 2-[2-[(cyclopropylamino)methyl]-4-(4-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide?
The InChIKey is APZAUWXBOMOOEU-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25FN6O3/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/h1-2,5-8,11-12,16,20,29H,3-4,9-10,13H2,(H2,27,33)(H,28,34)(H,30,31,32)/t20-/m0/s1.
What are the key properties of 2-[2-[(cyclopropylamino)methyl]-4-(4-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide?
2-[2-[(cyclopropylamino)methyl]-4-(4-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide has a molecular weight of 476.51 g/mol, XLogP of 2.73, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(cyclopropylamino)methyl]-4-(4-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 85469833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).