1-[4-[7-(2-hydroxyethyl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea

C24H25N7O3 — CID 44599029

IUPAC1-[4-[7-(2-hydroxyethyl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
SMILESO=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCO)c3n2)cc1
InChIInChI=1S/C24H25N7O3/c32-14-11-30-10-7-20-22(30)28-21(29-23(20)31-12-15-34-16-13-31)17-1-3-18(4-2-17)26-24(33)27-19-5-8-25-9-6-19/h1-10,32H,11-16H2,(H2,25,26,27,33)
InChIKeyNLKBXYZEDAMSSX-UHFFFAOYSA-N
MW459.51 g/mol
LogP2.97
Rot. Bonds6

About 1-[4-[7-(2-hydroxyethyl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea

1-[4-[7-(2-hydroxyethyl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea (PubChem CID 44599029) has the molecular formula C24H25N7O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is 1-[4-[7-(2-hydroxyethyl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[4-[7-(2-hydroxyethyl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
PubChem CID44599029
Molecular FormulaC24H25N7O3
Molecular Weight459.51 g/mol
Exact Mass459.20
IUPAC Name1-[4-[7-(2-hydroxyethyl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
SMILESO=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCO)c3n2)cc1
InChIInChI=1S/C24H25N7O3/c32-14-11-30-10-7-20-22(30)28-21(29-23(20)31-12-15-34-16-13-31)17-1-3-18(4-2-17)26-24(33)27-19-5-8-25-9-6-19/h1-10,32H,11-16H2,(H2,25,26,27,33)
InChIKeyNLKBXYZEDAMSSX-UHFFFAOYSA-N
XLogP2.97
TPSA117.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(2-hydroxyethyl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
The IUPAC name of 1-[4-[7-(2-hydroxyethyl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea (CID 44599029) is 1-[4-[7-(2-hydroxyethyl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea.
What is the SMILES notation for 1-[4-[7-(2-hydroxyethyl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
The canonical SMILES for 1-[4-[7-(2-hydroxyethyl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea is O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCO)c3n2)cc1.
What is the InChIKey of 1-[4-[7-(2-hydroxyethyl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
The InChIKey is NLKBXYZEDAMSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O3/c32-14-11-30-10-7-20-22(30)28-21(29-23(20)31-12-15-34-16-13-31)17-1-3-18(4-2-17)26-24(33)27-19-5-8-25-9-6-19/h1-10,32H,11-16H2,(H2,25,26,27,33).
What are the key properties of 1-[4-[7-(2-hydroxyethyl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
1-[4-[7-(2-hydroxyethyl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea has a molecular weight of 459.51 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(2-hydroxyethyl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea is sourced from PubChem (CID 44599029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).