3-[3-cyclohexyl-1-[(5-fluoro-2-pyridinyl)amino]-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide

C26H28FN5O3 — CID 57461490

IUPAC3-[3-cyclohexyl-1-[(5-fluoro-2-pyridinyl)amino]-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide
SMILESO=C(NC1CC1)c1ccc2c(=O)n(C(CC3CCCCC3)C(=O)Nc3ccc(F)cn3)cnc2c1
InChIInChI=1S/C26H28FN5O3/c27-18-7-11-23(28-14-18)31-25(34)22(12-16-4-2-1-3-5-16)32-15-29-21-13-17(6-10-20(21)26(32)35)24(33)30-19-8-9-19/h6-7,10-11,13-16,19,22H,1-5,8-9,12H2,(H,30,33)(H,28,31,34)
InChIKeyXNSGGCZOUGNYBF-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.97
Rot. Bonds7

About 3-[3-cyclohexyl-1-[(5-fluoro-2-pyridinyl)amino]-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide

3-[3-cyclohexyl-1-[(5-fluoro-2-pyridinyl)amino]-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide (PubChem CID 57461490) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is 3-[3-cyclohexyl-1-[(5-fluoro-2-pyridinyl)amino]-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound Name3-[3-cyclohexyl-1-[(5-fluoro-2-pyridinyl)amino]-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide
PubChem CID57461490
Molecular FormulaC26H28FN5O3
Molecular Weight477.54 g/mol
Exact Mass477.22
IUPAC Name3-[3-cyclohexyl-1-[(5-fluoro-2-pyridinyl)amino]-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide
SMILESO=C(NC1CC1)c1ccc2c(=O)n(C(CC3CCCCC3)C(=O)Nc3ccc(F)cn3)cnc2c1
InChIInChI=1S/C26H28FN5O3/c27-18-7-11-23(28-14-18)31-25(34)22(12-16-4-2-1-3-5-16)32-15-29-21-13-17(6-10-20(21)26(32)35)24(33)30-19-8-9-19/h6-7,10-11,13-16,19,22H,1-5,8-9,12H2,(H,30,33)(H,28,31,34)
InChIKeyXNSGGCZOUGNYBF-UHFFFAOYSA-N
XLogP3.97
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-cyclohexyl-1-[(5-fluoro-2-pyridinyl)amino]-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide?
The IUPAC name of 3-[3-cyclohexyl-1-[(5-fluoro-2-pyridinyl)amino]-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide (CID 57461490) is 3-[3-cyclohexyl-1-[(5-fluoro-2-pyridinyl)amino]-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for 3-[3-cyclohexyl-1-[(5-fluoro-2-pyridinyl)amino]-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for 3-[3-cyclohexyl-1-[(5-fluoro-2-pyridinyl)amino]-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide is O=C(NC1CC1)c1ccc2c(=O)n(C(CC3CCCCC3)C(=O)Nc3ccc(F)cn3)cnc2c1.
What is the InChIKey of 3-[3-cyclohexyl-1-[(5-fluoro-2-pyridinyl)amino]-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide?
The InChIKey is XNSGGCZOUGNYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3/c27-18-7-11-23(28-14-18)31-25(34)22(12-16-4-2-1-3-5-16)32-15-29-21-13-17(6-10-20(21)26(32)35)24(33)30-19-8-9-19/h6-7,10-11,13-16,19,22H,1-5,8-9,12H2,(H,30,33)(H,28,31,34).
What are the key properties of 3-[3-cyclohexyl-1-[(5-fluoro-2-pyridinyl)amino]-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide?
3-[3-cyclohexyl-1-[(5-fluoro-2-pyridinyl)amino]-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide has a molecular weight of 477.54 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyclohexyl-1-[(5-fluoro-2-pyridinyl)amino]-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 57461490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).