7-cyclopentyl-2-[4-[2-[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]methyl]piperazin-1-yl]ethoxy]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

C37H45N9O4 — CID 170586422

IUPAC7-cyclopentyl-2-[4-[2-[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]methyl]piperazin-1-yl]ethoxy]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(OCCN4CCN(Cc5cccc(N6CCC(=O)NC6=O)c5)CC4)cc3)nc2n1C1CCCC1
InChIInChI=1S/C37H45N9O4/c1-42(2)35(48)32-23-27-24-38-36(41-34(27)46(32)29-7-3-4-8-29)39-28-10-12-31(13-11-28)50-21-20-43-16-18-44(19-17-43)25-26-6-5-9-30(22-26)45-15-14-33(47)40-37(45)49/h5-6,9-13,22-24,29H,3-4,7-8,14-21,25H2,1-2H3,(H,38,39,41)(H,40,47,49)
InChIKeyMFBCEKSMMWCKPR-UHFFFAOYSA-N
MW679.83 g/mol
LogP4.63
Rot. Bonds11

About 7-cyclopentyl-2-[4-[2-[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]methyl]piperazin-1-yl]ethoxy]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

7-cyclopentyl-2-[4-[2-[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]methyl]piperazin-1-yl]ethoxy]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 170586422) has the molecular formula C37H45N9O4 and a molecular weight of 679.83 g/mol. Its IUPAC name is 7-cyclopentyl-2-[4-[2-[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]methyl]piperazin-1-yl]ethoxy]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-cyclopentyl-2-[4-[2-[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]methyl]piperazin-1-yl]ethoxy]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID170586422
Molecular FormulaC37H45N9O4
Molecular Weight679.83 g/mol
Exact Mass679.36
IUPAC Name7-cyclopentyl-2-[4-[2-[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]methyl]piperazin-1-yl]ethoxy]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(OCCN4CCN(Cc5cccc(N6CCC(=O)NC6=O)c5)CC4)cc3)nc2n1C1CCCC1
InChIInChI=1S/C37H45N9O4/c1-42(2)35(48)32-23-27-24-38-36(41-34(27)46(32)29-7-3-4-8-29)39-28-10-12-31(13-11-28)50-21-20-43-16-18-44(19-17-43)25-26-6-5-9-30(22-26)45-15-14-33(47)40-37(45)49/h5-6,9-13,22-24,29H,3-4,7-8,14-21,25H2,1-2H3,(H,38,39,41)(H,40,47,49)
InChIKeyMFBCEKSMMWCKPR-UHFFFAOYSA-N
XLogP4.63
TPSA128.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.83
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-cyclopentyl-2-[4-[2-[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]methyl]piperazin-1-yl]ethoxy]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide with MolForge

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Related Compounds

7-cyclopentyl-2-[4-[2-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]piperidin-1-yl]ethyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 170586509
7-cyclopentyl-2-[4-[2-[4-[4-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]piperidin-1-yl]ethoxy]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 170377479
7-cyclopentyl-2-[4-[2-[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 170586152
7-cyclopentyl-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 44819647
7-cyclopentyl-2-[4-[4-[4-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]oxyacetyl]piperazin-1-yl]butylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 170586214
2-(4-acetamidoanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 178155437
7-cyclopentyl-2-[[5-[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 170378193
7-cyclopentyl-2-[[5-[4-[[4-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]phenyl]methyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 170586738
7-cyclopentyl-2-[[5-[4-[3-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]propyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 170586334
7-cyclopentyl-2-[[5-[4-[2-[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 170586178
7-cyclopentyl-2-[[5-[[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 178005232
7-cyclopentyl-2-[4-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]azetidine-1-carbonyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 178155511

Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-[4-[2-[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]methyl]piperazin-1-yl]ethoxy]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 7-cyclopentyl-2-[4-[2-[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]methyl]piperazin-1-yl]ethoxy]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 170586422) is 7-cyclopentyl-2-[4-[2-[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]methyl]piperazin-1-yl]ethoxy]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-cyclopentyl-2-[4-[2-[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]methyl]piperazin-1-yl]ethoxy]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 7-cyclopentyl-2-[4-[2-[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]methyl]piperazin-1-yl]ethoxy]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is CN(C)C(=O)c1cc2cnc(Nc3ccc(OCCN4CCN(Cc5cccc(N6CCC(=O)NC6=O)c5)CC4)cc3)nc2n1C1CCCC1.
What is the InChIKey of 7-cyclopentyl-2-[4-[2-[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]methyl]piperazin-1-yl]ethoxy]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is MFBCEKSMMWCKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N9O4/c1-42(2)35(48)32-23-27-24-38-36(41-34(27)46(32)29-7-3-4-8-29)39-28-10-12-31(13-11-28)50-21-20-43-16-18-44(19-17-43)25-26-6-5-9-30(22-26)45-15-14-33(47)40-37(45)49/h5-6,9-13,22-24,29H,3-4,7-8,14-21,25H2,1-2H3,(H,38,39,41)(H,40,47,49).
What are the key properties of 7-cyclopentyl-2-[4-[2-[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]methyl]piperazin-1-yl]ethoxy]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
7-cyclopentyl-2-[4-[2-[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]methyl]piperazin-1-yl]ethoxy]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 679.83 g/mol, XLogP of 4.63, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-2-[4-[2-[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]methyl]piperazin-1-yl]ethoxy]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 170586422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).