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

C25H28N8O2 — CID 44599028

IUPAC1-[4-[7-[2-(methylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
SMILESCNCCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21
InChIInChI=1S/C25H28N8O2/c1-26-11-13-32-12-8-21-23(32)30-22(31-24(21)33-14-16-35-17-15-33)18-2-4-19(5-3-18)28-25(34)29-20-6-9-27-10-7-20/h2-10,12,26H,11,13-17H2,1H3,(H2,27,28,29,34)
InChIKeyPBOWUNVHUKHXQA-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.19
Rot. Bonds7

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

1-[4-[7-[2-(methylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea (PubChem CID 44599028) has the molecular formula C25H28N8O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is 1-[4-[7-[2-(methylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[4-[7-[2-(methylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
PubChem CID44599028
Molecular FormulaC25H28N8O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC Name1-[4-[7-[2-(methylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
SMILESCNCCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21
InChIInChI=1S/C25H28N8O2/c1-26-11-13-32-12-8-21-23(32)30-22(31-24(21)33-14-16-35-17-15-33)18-2-4-19(5-3-18)28-25(34)29-20-6-9-27-10-7-20/h2-10,12,26H,11,13-17H2,1H3,(H2,27,28,29,34)
InChIKeyPBOWUNVHUKHXQA-UHFFFAOYSA-N
XLogP3.19
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[7-[2-(4-fluoroanilino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 44601280
1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 44600955
1-[4-[7-[2-[2-(dimethylamino)ethylamino]ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 44601448
1-[4-[7-[(2,5-dioxoimidazolidin-4-yl)methyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 44599030
1-[4-[7-[[3-(carbamoylamino)phenyl]methyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 44601277
1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea
CID 53330207
N-[2-(dimethylamino)ethyl]-4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzamide;2,2,2-trifluoroacetic acid
CID 46202563
1-[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]-3-pyridin-4-ylurea
CID 69270964
propan-2-yl 4-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 68869445
1-[4-(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-pyridin-4-ylurea
CID 141367192
N-[4-[[4-[7-(5-methylfuran-2-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]phenyl]acetamide
CID 57335185
4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide
CID 68637907

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[2-(methylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
The IUPAC name of 1-[4-[7-[2-(methylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea (CID 44599028) is 1-[4-[7-[2-(methylamino)ethyl]-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-(methylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
The canonical SMILES for 1-[4-[7-[2-(methylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea is CNCCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21.
What is the InChIKey of 1-[4-[7-[2-(methylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
The InChIKey is PBOWUNVHUKHXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O2/c1-26-11-13-32-12-8-21-23(32)30-22(31-24(21)33-14-16-35-17-15-33)18-2-4-19(5-3-18)28-25(34)29-20-6-9-27-10-7-20/h2-10,12,26H,11,13-17H2,1H3,(H2,27,28,29,34).
What are the key properties of 1-[4-[7-[2-(methylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
1-[4-[7-[2-(methylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea has a molecular weight of 472.55 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[2-(methylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea is sourced from PubChem (CID 44599028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).