[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-piperazin-1-ylmethanone

C25H26FN9O2 — CID 70988826

IUPAC[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-piperazin-1-ylmethanone
SMILESNc1ncc(-c2nc(N3CCOCC3)nc3c2ccn3-c2ccc(C(=O)N3CCNCC3)cc2F)cn1
InChIInChI=1S/C25H26FN9O2/c26-19-13-16(23(36)33-7-4-28-5-8-33)1-2-20(19)35-6-3-18-21(17-14-29-24(27)30-15-17)31-25(32-22(18)35)34-9-11-37-12-10-34/h1-3,6,13-15,28H,4-5,7-12H2,(H2,27,29,30)
InChIKeyCWIQFEUMZZRNDK-UHFFFAOYSA-N
MW503.54 g/mol
LogP1.48
Rot. Bonds4

About [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-piperazin-1-ylmethanone

[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-piperazin-1-ylmethanone (PubChem CID 70988826) has the molecular formula C25H26FN9O2 and a molecular weight of 503.54 g/mol. Its IUPAC name is [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-piperazin-1-ylmethanone
PubChem CID70988826
Molecular FormulaC25H26FN9O2
Molecular Weight503.54 g/mol
Exact Mass503.22
IUPAC Name[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-piperazin-1-ylmethanone
SMILESNc1ncc(-c2nc(N3CCOCC3)nc3c2ccn3-c2ccc(C(=O)N3CCNCC3)cc2F)cn1
InChIInChI=1S/C25H26FN9O2/c26-19-13-16(23(36)33-7-4-28-5-8-33)1-2-20(19)35-6-3-18-21(17-14-29-24(27)30-15-17)31-25(32-22(18)35)34-9-11-37-12-10-34/h1-3,6,13-15,28H,4-5,7-12H2,(H2,27,29,30)
InChIKeyCWIQFEUMZZRNDK-UHFFFAOYSA-N
XLogP1.48
TPSA127.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.54
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-piperazin-1-ylmethanone with MolForge

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Related Compounds

4-(2-aminopyrimidin-5-yl)-N-[3-(morpholine-4-carbonyl)phenyl]-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 70827824
[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 59244613
5-[7-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 59244646
4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-N-[4-(piperazine-1-carbonyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioamide
CID 89191214
bis([4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-pyridin-3-ylmethanone);5-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)pyrimidin-2-amine;pyridine-3-carboxylic acid;hydrochloride
CID 159616793
5-[7-[4-[[4-(4-fluorobutyl)piperazin-1-yl]methyl]phenyl]-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 59628459
5-[7-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 59628469
5-[7-(2-fluoro-4-morpholin-4-ylsulfonylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 59244229
[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 46202140
1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone;5-[6-fluoro-2-morpholin-4-yl-8-(piperazin-1-ylmethyl)quinazolin-4-yl]pyrimidin-2-amine;2-hydroxyacetic acid
CID 159861880
(3-fluoro-4-pyrazol-1-ylphenyl)-piperazin-1-ylmethanone
CID 122135997
[4-[[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-cyclopropylamino]piperidin-1-yl]-(3-fluorophenyl)methanone
CID 154728490

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-piperazin-1-ylmethanone?
The IUPAC name of [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-piperazin-1-ylmethanone (CID 70988826) is [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-piperazin-1-ylmethanone is Nc1ncc(-c2nc(N3CCOCC3)nc3c2ccn3-c2ccc(C(=O)N3CCNCC3)cc2F)cn1.
What is the InChIKey of [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-piperazin-1-ylmethanone?
The InChIKey is CWIQFEUMZZRNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN9O2/c26-19-13-16(23(36)33-7-4-28-5-8-33)1-2-20(19)35-6-3-18-21(17-14-29-24(27)30-15-17)31-25(32-22(18)35)34-9-11-37-12-10-34/h1-3,6,13-15,28H,4-5,7-12H2,(H2,27,29,30).
What are the key properties of [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-piperazin-1-ylmethanone?
[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-piperazin-1-ylmethanone has a molecular weight of 503.54 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 70988826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).