1-[4-[4-morpholin-4-yl-7-(2-piperazin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea

C28H33N9O2 — CID 44601450

IUPAC1-[4-[4-morpholin-4-yl-7-(2-piperazin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
SMILESO=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCN4CCNCC4)c3n2)cc1
InChIInChI=1S/C28H33N9O2/c38-28(32-23-5-8-29-9-6-23)31-22-3-1-21(2-4-22)25-33-26-24(27(34-25)37-17-19-39-20-18-37)7-12-36(26)16-15-35-13-10-30-11-14-35/h1-9,12,30H,10-11,13-20H2,(H2,29,31,32,38)
InChIKeyGNYQXZOLUIPGGQ-UHFFFAOYSA-N
MW527.63 g/mol
LogP2.88
Rot. Bonds7

About 1-[4-[4-morpholin-4-yl-7-(2-piperazin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea

1-[4-[4-morpholin-4-yl-7-(2-piperazin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea (PubChem CID 44601450) has the molecular formula C28H33N9O2 and a molecular weight of 527.63 g/mol. Its IUPAC name is 1-[4-[4-morpholin-4-yl-7-(2-piperazin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[4-[4-morpholin-4-yl-7-(2-piperazin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
PubChem CID44601450
Molecular FormulaC28H33N9O2
Molecular Weight527.63 g/mol
Exact Mass527.28
IUPAC Name1-[4-[4-morpholin-4-yl-7-(2-piperazin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
SMILESO=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCN4CCNCC4)c3n2)cc1
InChIInChI=1S/C28H33N9O2/c38-28(32-23-5-8-29-9-6-23)31-22-3-1-21(2-4-22)25-33-26-24(27(34-25)37-17-19-39-20-18-37)7-12-36(26)16-15-35-13-10-30-11-14-35/h1-9,12,30H,10-11,13-20H2,(H2,29,31,32,38)
InChIKeyGNYQXZOLUIPGGQ-UHFFFAOYSA-N
XLogP2.88
TPSA112.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-morpholin-4-yl-7-(2-piperazin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
The IUPAC name of 1-[4-[4-morpholin-4-yl-7-(2-piperazin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea (CID 44601450) is 1-[4-[4-morpholin-4-yl-7-(2-piperazin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea.
What is the SMILES notation for 1-[4-[4-morpholin-4-yl-7-(2-piperazin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
The canonical SMILES for 1-[4-[4-morpholin-4-yl-7-(2-piperazin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea is O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCN4CCNCC4)c3n2)cc1.
What is the InChIKey of 1-[4-[4-morpholin-4-yl-7-(2-piperazin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
The InChIKey is GNYQXZOLUIPGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O2/c38-28(32-23-5-8-29-9-6-23)31-22-3-1-21(2-4-22)25-33-26-24(27(34-25)37-17-19-39-20-18-37)7-12-36(26)16-15-35-13-10-30-11-14-35/h1-9,12,30H,10-11,13-20H2,(H2,29,31,32,38).
What are the key properties of 1-[4-[4-morpholin-4-yl-7-(2-piperazin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
1-[4-[4-morpholin-4-yl-7-(2-piperazin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea has a molecular weight of 527.63 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-morpholin-4-yl-7-(2-piperazin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea is sourced from PubChem (CID 44601450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).