1-[3-amino-1-[2-(3-morpholin-4-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxopropyl]cyclobutane-1-carboxylic acid

C24H28N6O4 — CID 66977801

IUPAC1-[3-amino-1-[2-(3-morpholin-4-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxopropyl]cyclobutane-1-carboxylic acid
SMILESNC(=O)CC(n1ccc2cnc(Nc3cccc(N4CCOCC4)c3)nc21)C1(C(=O)O)CCC1
InChIInChI=1S/C24H28N6O4/c25-20(31)14-19(24(22(32)33)6-2-7-24)30-8-5-16-15-26-23(28-21(16)30)27-17-3-1-4-18(13-17)29-9-11-34-12-10-29/h1,3-5,8,13,15,19H,2,6-7,9-12,14H2,(H2,25,31)(H,32,33)(H,26,27,28)
InChIKeyTULIPDZZSCLXCD-UHFFFAOYSA-N
MW464.53 g/mol
LogP2.68
Rot. Bonds8

About 1-[3-amino-1-[2-(3-morpholin-4-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxopropyl]cyclobutane-1-carboxylic acid

1-[3-amino-1-[2-(3-morpholin-4-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxopropyl]cyclobutane-1-carboxylic acid (PubChem CID 66977801) has the molecular formula C24H28N6O4 and a molecular weight of 464.53 g/mol. Its IUPAC name is 1-[3-amino-1-[2-(3-morpholin-4-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxopropyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-amino-1-[2-(3-morpholin-4-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxopropyl]cyclobutane-1-carboxylic acid
PubChem CID66977801
Molecular FormulaC24H28N6O4
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC Name1-[3-amino-1-[2-(3-morpholin-4-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxopropyl]cyclobutane-1-carboxylic acid
SMILESNC(=O)CC(n1ccc2cnc(Nc3cccc(N4CCOCC4)c3)nc21)C1(C(=O)O)CCC1
InChIInChI=1S/C24H28N6O4/c25-20(31)14-19(24(22(32)33)6-2-7-24)30-8-5-16-15-26-23(28-21(16)30)27-17-3-1-4-18(13-17)29-9-11-34-12-10-29/h1,3-5,8,13,15,19H,2,6-7,9-12,14H2,(H2,25,31)(H,32,33)(H,26,27,28)
InChIKeyTULIPDZZSCLXCD-UHFFFAOYSA-N
XLogP2.68
TPSA135.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-amino-1-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxopropyl]cyclobutane-1-carboxylic acid
CID 66978099
1-[1-[2-(3-fluoroanilino)pyrrolo[2,3-d]pyrimidin-7-yl]propyl]cyclopentane-1-carboxylic acid
CID 175271705
N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361754
N-[4-chloro-3-[2-(3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361394
3-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide
CID 68758179
N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-4-cyanophenyl]prop-2-enamide
CID 118361758
N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methoxyphenyl]prop-2-enamide
CID 118361750
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]prop-2-enamide
CID 122475454
4-methyl-N-(3-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 171509337
N-[3-[[5-methylsulfanyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 73438269
N-[5-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide
CID 118361590
1-[5-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]indole-3-carboxamide
CID 139408357

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-1-[2-(3-morpholin-4-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxopropyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[3-amino-1-[2-(3-morpholin-4-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxopropyl]cyclobutane-1-carboxylic acid (CID 66977801) is 1-[3-amino-1-[2-(3-morpholin-4-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxopropyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[3-amino-1-[2-(3-morpholin-4-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxopropyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[3-amino-1-[2-(3-morpholin-4-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxopropyl]cyclobutane-1-carboxylic acid is NC(=O)CC(n1ccc2cnc(Nc3cccc(N4CCOCC4)c3)nc21)C1(C(=O)O)CCC1.
What is the InChIKey of 1-[3-amino-1-[2-(3-morpholin-4-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxopropyl]cyclobutane-1-carboxylic acid?
The InChIKey is TULIPDZZSCLXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4/c25-20(31)14-19(24(22(32)33)6-2-7-24)30-8-5-16-15-26-23(28-21(16)30)27-17-3-1-4-18(13-17)29-9-11-34-12-10-29/h1,3-5,8,13,15,19H,2,6-7,9-12,14H2,(H2,25,31)(H,32,33)(H,26,27,28).
What are the key properties of 1-[3-amino-1-[2-(3-morpholin-4-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxopropyl]cyclobutane-1-carboxylic acid?
1-[3-amino-1-[2-(3-morpholin-4-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxopropyl]cyclobutane-1-carboxylic acid has a molecular weight of 464.53 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-1-[2-(3-morpholin-4-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxopropyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 66977801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).