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

C29H34N8O2 — CID 44601279

IUPAC1-[4-[4-morpholin-4-yl-7-(2-piperidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
SMILESO=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCN4CCCCC4)c3n2)cc1
InChIInChI=1S/C29H34N8O2/c38-29(32-24-8-11-30-12-9-24)31-23-6-4-22(5-7-23)26-33-27-25(28(34-26)37-18-20-39-21-19-37)10-15-36(27)17-16-35-13-2-1-3-14-35/h4-12,15H,1-3,13-14,16-21H2,(H2,30,31,32,38)
InChIKeyAUPCSHZFYYOJPD-UHFFFAOYSA-N
MW526.65 g/mol
LogP4.46
Rot. Bonds7

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

1-[4-[4-morpholin-4-yl-7-(2-piperidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea (PubChem CID 44601279) has the molecular formula C29H34N8O2 and a molecular weight of 526.65 g/mol. Its IUPAC name is 1-[4-[4-morpholin-4-yl-7-(2-piperidin-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-piperidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
PubChem CID44601279
Molecular FormulaC29H34N8O2
Molecular Weight526.65 g/mol
Exact Mass526.28
IUPAC Name1-[4-[4-morpholin-4-yl-7-(2-piperidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
SMILESO=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCN4CCCCC4)c3n2)cc1
InChIInChI=1S/C29H34N8O2/c38-29(32-24-8-11-30-12-9-24)31-23-6-4-22(5-7-23)26-33-27-25(28(34-26)37-18-20-39-21-19-37)10-15-36(27)17-16-35-13-2-1-3-14-35/h4-12,15H,1-3,13-14,16-21H2,(H2,30,31,32,38)
InChIKeyAUPCSHZFYYOJPD-UHFFFAOYSA-N
XLogP4.46
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.65
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-morpholin-4-yl-7-(2-piperidin-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-piperidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea (CID 44601279) is 1-[4-[4-morpholin-4-yl-7-(2-piperidin-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-piperidin-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-piperidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea is O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCN4CCCCC4)c3n2)cc1.
What is the InChIKey of 1-[4-[4-morpholin-4-yl-7-(2-piperidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
The InChIKey is AUPCSHZFYYOJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O2/c38-29(32-24-8-11-30-12-9-24)31-23-6-4-22(5-7-23)26-33-27-25(28(34-26)37-18-20-39-21-19-37)10-15-36(27)17-16-35-13-2-1-3-14-35/h4-12,15H,1-3,13-14,16-21H2,(H2,30,31,32,38).
What are the key properties of 1-[4-[4-morpholin-4-yl-7-(2-piperidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
1-[4-[4-morpholin-4-yl-7-(2-piperidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea has a molecular weight of 526.65 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-morpholin-4-yl-7-(2-piperidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea is sourced from PubChem (CID 44601279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).