2-[4-[2-[6-[cyclopropyl-[(1-methylpyrrol-3-yl)methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide

C23H26FN5O — CID 157362497

IUPAC2-[4-[2-[6-[cyclopropyl-[(1-methylpyrrol-3-yl)methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide
SMILESCn1ccc(CN(c2ncnc(CCc3ccc(CC(N)=O)cc3)c2F)C2CC2)c1
InChIInChI=1S/C23H26FN5O/c1-28-11-10-18(13-28)14-29(19-7-8-19)23-22(24)20(26-15-27-23)9-6-16-2-4-17(5-3-16)12-21(25)30/h2-5,10-11,13,15,19H,6-9,12,14H2,1H3,(H2,25,30)
InChIKeyQTVPIFACAWUXMQ-UHFFFAOYSA-N
MW407.49 g/mol
LogP2.94
Rot. Bonds9

About 2-[4-[2-[6-[cyclopropyl-[(1-methylpyrrol-3-yl)methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide

2-[4-[2-[6-[cyclopropyl-[(1-methylpyrrol-3-yl)methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide (PubChem CID 157362497) has the molecular formula C23H26FN5O and a molecular weight of 407.49 g/mol. Its IUPAC name is 2-[4-[2-[6-[cyclopropyl-[(1-methylpyrrol-3-yl)methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-[6-[cyclopropyl-[(1-methylpyrrol-3-yl)methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide
PubChem CID157362497
Molecular FormulaC23H26FN5O
Molecular Weight407.49 g/mol
Exact Mass407.21
IUPAC Name2-[4-[2-[6-[cyclopropyl-[(1-methylpyrrol-3-yl)methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide
SMILESCn1ccc(CN(c2ncnc(CCc3ccc(CC(N)=O)cc3)c2F)C2CC2)c1
InChIInChI=1S/C23H26FN5O/c1-28-11-10-18(13-28)14-29(19-7-8-19)23-22(24)20(26-15-27-23)9-6-16-2-4-17(5-3-16)12-21(25)30/h2-5,10-11,13,15,19H,6-9,12,14H2,1H3,(H2,25,30)
InChIKeyQTVPIFACAWUXMQ-UHFFFAOYSA-N
XLogP2.94
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[6-[cyclopropyl-[(1-methylpyrrol-3-yl)methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide?
The IUPAC name of 2-[4-[2-[6-[cyclopropyl-[(1-methylpyrrol-3-yl)methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide (CID 157362497) is 2-[4-[2-[6-[cyclopropyl-[(1-methylpyrrol-3-yl)methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide.
What is the SMILES notation for 2-[4-[2-[6-[cyclopropyl-[(1-methylpyrrol-3-yl)methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide?
The canonical SMILES for 2-[4-[2-[6-[cyclopropyl-[(1-methylpyrrol-3-yl)methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide is Cn1ccc(CN(c2ncnc(CCc3ccc(CC(N)=O)cc3)c2F)C2CC2)c1.
What is the InChIKey of 2-[4-[2-[6-[cyclopropyl-[(1-methylpyrrol-3-yl)methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide?
The InChIKey is QTVPIFACAWUXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O/c1-28-11-10-18(13-28)14-29(19-7-8-19)23-22(24)20(26-15-27-23)9-6-16-2-4-17(5-3-16)12-21(25)30/h2-5,10-11,13,15,19H,6-9,12,14H2,1H3,(H2,25,30).
What are the key properties of 2-[4-[2-[6-[cyclopropyl-[(1-methylpyrrol-3-yl)methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide?
2-[4-[2-[6-[cyclopropyl-[(1-methylpyrrol-3-yl)methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide has a molecular weight of 407.49 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[6-[cyclopropyl-[(1-methylpyrrol-3-yl)methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide is sourced from PubChem (CID 157362497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).