4-(2-aminopyrimidin-5-yl)-N-[3-(morpholine-4-carbonyl)phenyl]-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidine-7-carboxamide

C26H27N9O4 — CID 70827824

IUPAC4-(2-aminopyrimidin-5-yl)-N-[3-(morpholine-4-carbonyl)phenyl]-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidine-7-carboxamide
SMILESNc1ncc(-c2nc(N3CCOCC3)nc3c2ccn3C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)cn1
InChIInChI=1S/C26H27N9O4/c27-24-28-15-18(16-29-24)21-20-4-5-35(22(20)32-25(31-21)34-8-12-39-13-9-34)26(37)30-19-3-1-2-17(14-19)23(36)33-6-10-38-11-7-33/h1-5,14-16H,6-13H2,(H,30,37)(H2,27,28,29)
InChIKeyIBIXQWOZYWLRQQ-UHFFFAOYSA-N
MW529.56 g/mol
LogP1.86
Rot. Bonds4

About 4-(2-aminopyrimidin-5-yl)-N-[3-(morpholine-4-carbonyl)phenyl]-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidine-7-carboxamide

4-(2-aminopyrimidin-5-yl)-N-[3-(morpholine-4-carbonyl)phenyl]-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 70827824) has the molecular formula C26H27N9O4 and a molecular weight of 529.56 g/mol. Its IUPAC name is 4-(2-aminopyrimidin-5-yl)-N-[3-(morpholine-4-carbonyl)phenyl]-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-(2-aminopyrimidin-5-yl)-N-[3-(morpholine-4-carbonyl)phenyl]-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID70827824
Molecular FormulaC26H27N9O4
Molecular Weight529.56 g/mol
Exact Mass529.22
IUPAC Name4-(2-aminopyrimidin-5-yl)-N-[3-(morpholine-4-carbonyl)phenyl]-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidine-7-carboxamide
SMILESNc1ncc(-c2nc(N3CCOCC3)nc3c2ccn3C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)cn1
InChIInChI=1S/C26H27N9O4/c27-24-28-15-18(16-29-24)21-20-4-5-35(22(20)32-25(31-21)34-8-12-39-13-9-34)26(37)30-19-3-1-2-17(14-19)23(36)33-6-10-38-11-7-33/h1-5,14-16H,6-13H2,(H,30,37)(H2,27,28,29)
InChIKeyIBIXQWOZYWLRQQ-UHFFFAOYSA-N
XLogP1.86
TPSA153.62 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-piperazin-1-ylmethanone
CID 70988826
[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 46202140
[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
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
[3-(hydroxyamino)phenyl]-morpholin-4-ylmethanone
CID 59690262
5-[7-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 59628469
[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
4-(2-aminopyrimidin-5-yl)-5-ethyl-N-[3-(morpholine-4-carbonyl)phenyl]-7-morpholin-4-yl-3,6-dihydro-2H-pyrrolo[2,3-b]azepine-1-carbothioamide
CID 163625236
1-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea
CID 66585697
methyl 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoate
CID 59244356
1-[3-[[5-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 109252160
2-methyl-N-[3-(morpholine-4-carbonyl)phenyl]propanamide
CID 4094749

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopyrimidin-5-yl)-N-[3-(morpholine-4-carbonyl)phenyl]-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-(2-aminopyrimidin-5-yl)-N-[3-(morpholine-4-carbonyl)phenyl]-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidine-7-carboxamide (CID 70827824) is 4-(2-aminopyrimidin-5-yl)-N-[3-(morpholine-4-carbonyl)phenyl]-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-(2-aminopyrimidin-5-yl)-N-[3-(morpholine-4-carbonyl)phenyl]-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-(2-aminopyrimidin-5-yl)-N-[3-(morpholine-4-carbonyl)phenyl]-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidine-7-carboxamide is Nc1ncc(-c2nc(N3CCOCC3)nc3c2ccn3C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)cn1.
What is the InChIKey of 4-(2-aminopyrimidin-5-yl)-N-[3-(morpholine-4-carbonyl)phenyl]-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is IBIXQWOZYWLRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9O4/c27-24-28-15-18(16-29-24)21-20-4-5-35(22(20)32-25(31-21)34-8-12-39-13-9-34)26(37)30-19-3-1-2-17(14-19)23(36)33-6-10-38-11-7-33/h1-5,14-16H,6-13H2,(H,30,37)(H2,27,28,29).
What are the key properties of 4-(2-aminopyrimidin-5-yl)-N-[3-(morpholine-4-carbonyl)phenyl]-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidine-7-carboxamide?
4-(2-aminopyrimidin-5-yl)-N-[3-(morpholine-4-carbonyl)phenyl]-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 529.56 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopyrimidin-5-yl)-N-[3-(morpholine-4-carbonyl)phenyl]-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 70827824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).