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

C22H21N7O2 — CID 44600806

IUPAC1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea
SMILESO=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3cc[nH]c3n2)cc1
InChIInChI=1S/C22H21N7O2/c30-22(26-17-5-8-23-9-6-17)25-16-3-1-15(2-4-16)19-27-20-18(7-10-24-20)21(28-19)29-11-13-31-14-12-29/h1-10H,11-14H2,(H,24,27,28)(H2,23,25,26,30)
InChIKeyVTFLALQGBLPAOI-UHFFFAOYSA-N
MW415.46 g/mol
LogP3.50
Rot. Bonds4

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

1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea (PubChem CID 44600806) has the molecular formula C22H21N7O2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea
PubChem CID44600806
Molecular FormulaC22H21N7O2
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea
SMILESO=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3cc[nH]c3n2)cc1
InChIInChI=1S/C22H21N7O2/c30-22(26-17-5-8-23-9-6-17)25-16-3-1-15(2-4-16)19-27-20-18(7-10-24-20)21(28-19)29-11-13-31-14-12-29/h1-10H,11-14H2,(H,24,27,28)(H2,23,25,26,30)
InChIKeyVTFLALQGBLPAOI-UHFFFAOYSA-N
XLogP3.50
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea?
The IUPAC name of 1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea (CID 44600806) is 1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea.
What is the SMILES notation for 1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea?
The canonical SMILES for 1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea is O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3cc[nH]c3n2)cc1.
What is the InChIKey of 1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea?
The InChIKey is VTFLALQGBLPAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O2/c30-22(26-17-5-8-23-9-6-17)25-16-3-1-15(2-4-16)19-27-20-18(7-10-24-20)21(28-19)29-11-13-31-14-12-29/h1-10H,11-14H2,(H,24,27,28)(H2,23,25,26,30).
What are the key properties of 1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea?
1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea has a molecular weight of 415.46 g/mol, XLogP of 3.50, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea is sourced from PubChem (CID 44600806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).