4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[4-fluoro-3-(2-hydroxybutan-2-yl)phenyl]piperazine-1-carboxamide

C25H30FN7O3 — CID 57334777

IUPAC4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[4-fluoro-3-(2-hydroxybutan-2-yl)phenyl]piperazine-1-carboxamide
SMILESCCC(C)(O)c1cc(NC(=O)N2CCN(c3ncccc3OCc3ccnc(N)n3)CC2)ccc1F
InChIInChI=1S/C25H30FN7O3/c1-3-25(2,35)19-15-17(6-7-20(19)26)31-24(34)33-13-11-32(12-14-33)22-21(5-4-9-28-22)36-16-18-8-10-29-23(27)30-18/h4-10,15,35H,3,11-14,16H2,1-2H3,(H,31,34)(H2,27,29,30)
InChIKeyVEWLQXOOEXZXKN-UHFFFAOYSA-N
MW495.56 g/mol
LogP3.14
Rot. Bonds7

About 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[4-fluoro-3-(2-hydroxybutan-2-yl)phenyl]piperazine-1-carboxamide

4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[4-fluoro-3-(2-hydroxybutan-2-yl)phenyl]piperazine-1-carboxamide (PubChem CID 57334777) has the molecular formula C25H30FN7O3 and a molecular weight of 495.56 g/mol. Its IUPAC name is 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[4-fluoro-3-(2-hydroxybutan-2-yl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[4-fluoro-3-(2-hydroxybutan-2-yl)phenyl]piperazine-1-carboxamide
PubChem CID57334777
Molecular FormulaC25H30FN7O3
Molecular Weight495.56 g/mol
Exact Mass495.24
IUPAC Name4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[4-fluoro-3-(2-hydroxybutan-2-yl)phenyl]piperazine-1-carboxamide
SMILESCCC(C)(O)c1cc(NC(=O)N2CCN(c3ncccc3OCc3ccnc(N)n3)CC2)ccc1F
InChIInChI=1S/C25H30FN7O3/c1-3-25(2,35)19-15-17(6-7-20(19)26)31-24(34)33-13-11-32(12-14-33)22-21(5-4-9-28-22)36-16-18-8-10-29-23(27)30-18/h4-10,15,35H,3,11-14,16H2,1-2H3,(H,31,34)(H2,27,29,30)
InChIKeyVEWLQXOOEXZXKN-UHFFFAOYSA-N
XLogP3.14
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[4-fluoro-3-(2-hydroxybutan-2-yl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[4-fluoro-3-(2-hydroxybutan-2-yl)phenyl]piperazine-1-carboxamide (CID 57334777) is 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[4-fluoro-3-(2-hydroxybutan-2-yl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[4-fluoro-3-(2-hydroxybutan-2-yl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[4-fluoro-3-(2-hydroxybutan-2-yl)phenyl]piperazine-1-carboxamide is CCC(C)(O)c1cc(NC(=O)N2CCN(c3ncccc3OCc3ccnc(N)n3)CC2)ccc1F.
What is the InChIKey of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[4-fluoro-3-(2-hydroxybutan-2-yl)phenyl]piperazine-1-carboxamide?
The InChIKey is VEWLQXOOEXZXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7O3/c1-3-25(2,35)19-15-17(6-7-20(19)26)31-24(34)33-13-11-32(12-14-33)22-21(5-4-9-28-22)36-16-18-8-10-29-23(27)30-18/h4-10,15,35H,3,11-14,16H2,1-2H3,(H,31,34)(H2,27,29,30).
What are the key properties of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[4-fluoro-3-(2-hydroxybutan-2-yl)phenyl]piperazine-1-carboxamide?
4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[4-fluoro-3-(2-hydroxybutan-2-yl)phenyl]piperazine-1-carboxamide has a molecular weight of 495.56 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[4-fluoro-3-(2-hydroxybutan-2-yl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 57334777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).