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

C30H29N9O3 — CID 44601277

IUPAC1-[4-[7-[[3-(carbamoylamino)phenyl]methyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
SMILESNC(=O)Nc1cccc(Cn2ccc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccncc5)cc4)nc32)c1
InChIInChI=1S/C30H29N9O3/c31-29(40)33-24-3-1-2-20(18-24)19-39-13-10-25-27(38-14-16-42-17-15-38)36-26(37-28(25)39)21-4-6-22(7-5-21)34-30(41)35-23-8-11-32-12-9-23/h1-13,18H,14-17,19H2,(H3,31,33,40)(H2,32,34,35,41)
InChIKeyWECFWLOIOYHNPC-UHFFFAOYSA-N
MW563.62 g/mol
LogP4.51
Rot. Bonds7

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

1-[4-[7-[[3-(carbamoylamino)phenyl]methyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea (PubChem CID 44601277) has the molecular formula C30H29N9O3 and a molecular weight of 563.62 g/mol. Its IUPAC name is 1-[4-[7-[[3-(carbamoylamino)phenyl]methyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[4-[7-[[3-(carbamoylamino)phenyl]methyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
PubChem CID44601277
Molecular FormulaC30H29N9O3
Molecular Weight563.62 g/mol
Exact Mass563.24
IUPAC Name1-[4-[7-[[3-(carbamoylamino)phenyl]methyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
SMILESNC(=O)Nc1cccc(Cn2ccc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccncc5)cc4)nc32)c1
InChIInChI=1S/C30H29N9O3/c31-29(40)33-24-3-1-2-20(18-24)19-39-13-10-25-27(38-14-16-42-17-15-38)36-26(37-28(25)39)21-4-6-22(7-5-21)34-30(41)35-23-8-11-32-12-9-23/h1-13,18H,14-17,19H2,(H3,31,33,40)(H2,32,34,35,41)
InChIKeyWECFWLOIOYHNPC-UHFFFAOYSA-N
XLogP4.51
TPSA152.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.62
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[4-[7-[[3-(carbamoylamino)phenyl]methyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea with MolForge

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Related Compounds

[3-[(2-chloro-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]urea
CID 86637646
1-[4-[7-[2-(methylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 44599028
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-(4-fluoroanilino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 44601280
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-[2-[2-(dimethylamino)ethylamino]ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 44601448
1-[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]-3-pyridin-4-ylurea
CID 69270964
1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea
CID 53330207
1-[4-[3-[(1-benzylazetidin-3-yl)methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea
CID 68641598
1-[4-(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-pyridin-4-ylurea
CID 141367192
4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide
CID 68637907
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[[3-(carbamoylamino)phenyl]methyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
The IUPAC name of 1-[4-[7-[[3-(carbamoylamino)phenyl]methyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea (CID 44601277) is 1-[4-[7-[[3-(carbamoylamino)phenyl]methyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea.
What is the SMILES notation for 1-[4-[7-[[3-(carbamoylamino)phenyl]methyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
The canonical SMILES for 1-[4-[7-[[3-(carbamoylamino)phenyl]methyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea is NC(=O)Nc1cccc(Cn2ccc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccncc5)cc4)nc32)c1.
What is the InChIKey of 1-[4-[7-[[3-(carbamoylamino)phenyl]methyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
The InChIKey is WECFWLOIOYHNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N9O3/c31-29(40)33-24-3-1-2-20(18-24)19-39-13-10-25-27(38-14-16-42-17-15-38)36-26(37-28(25)39)21-4-6-22(7-5-21)34-30(41)35-23-8-11-32-12-9-23/h1-13,18H,14-17,19H2,(H3,31,33,40)(H2,32,34,35,41).
What are the key properties of 1-[4-[7-[[3-(carbamoylamino)phenyl]methyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
1-[4-[7-[[3-(carbamoylamino)phenyl]methyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea has a molecular weight of 563.62 g/mol, XLogP of 4.51, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[[3-(carbamoylamino)phenyl]methyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea is sourced from PubChem (CID 44601277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).