1-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea

C32H38N8O3 — CID 42634438

IUPAC1-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea
SMILESCC(C)N1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5c(ccn5C)n4)cc3)cc2)CC1
InChIInChI=1S/C32H38N8O3/c1-22(2)38-14-16-40(17-15-38)31(41)24-6-10-26(11-7-24)34-32(42)33-25-8-4-23(5-9-25)29-35-27-12-13-37(3)28(27)30(36-29)39-18-20-43-21-19-39/h4-13,22H,14-21H2,1-3H3,(H2,33,34,42)
InChIKeyKAQVVSXRQDUOMH-UHFFFAOYSA-N
MW582.71 g/mol
LogP4.28
Rot. Bonds6

About 1-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea

1-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea (PubChem CID 42634438) has the molecular formula C32H38N8O3 and a molecular weight of 582.71 g/mol. Its IUPAC name is 1-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea
PubChem CID42634438
Molecular FormulaC32H38N8O3
Molecular Weight582.71 g/mol
Exact Mass582.31
IUPAC Name1-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea
SMILESCC(C)N1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5c(ccn5C)n4)cc3)cc2)CC1
InChIInChI=1S/C32H38N8O3/c1-22(2)38-14-16-40(17-15-38)31(41)24-6-10-26(11-7-24)34-32(42)33-25-8-4-23(5-9-25)29-35-27-12-13-37(3)28(27)30(36-29)39-18-20-43-21-19-39/h4-13,22H,14-21H2,1-3H3,(H2,33,34,42)
InChIKeyKAQVVSXRQDUOMH-UHFFFAOYSA-N
XLogP4.28
TPSA107.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.71
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea?
The IUPAC name of 1-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea (CID 42634438) is 1-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea.
What is the SMILES notation for 1-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea?
The canonical SMILES for 1-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea is CC(C)N1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5c(ccn5C)n4)cc3)cc2)CC1.
What is the InChIKey of 1-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea?
The InChIKey is KAQVVSXRQDUOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O3/c1-22(2)38-14-16-40(17-15-38)31(41)24-6-10-26(11-7-24)34-32(42)33-25-8-4-23(5-9-25)29-35-27-12-13-37(3)28(27)30(36-29)39-18-20-43-21-19-39/h4-13,22H,14-21H2,1-3H3,(H2,33,34,42).
What are the key properties of 1-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea?
1-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea has a molecular weight of 582.71 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methyl-4-morpholin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 42634438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).