2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile

C30H27N7O3 — CID 118537543

IUPAC2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
SMILESN#CCC(=O)N1CC[C@@H](Oc2ccc(-c3ncnc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1
InChIInChI=1S/C30H27N7O3/c31-9-7-28(38)37-10-8-24(18-37)40-27-6-3-21(15-22(27)17-32)29-25-16-26(35-30(25)34-19-33-29)20-1-4-23(5-2-20)36-11-13-39-14-12-36/h1-6,15-16,19,24H,7-8,10-14,18H2,(H,33,34,35)/t24-/m1/s1
InChIKeyOXGWASRCNSKLEZ-XMMPIXPASA-N
MW533.59 g/mol
LogP3.89
Rot. Bonds6

About 2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile

2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile (PubChem CID 118537543) has the molecular formula C30H27N7O3 and a molecular weight of 533.59 g/mol. Its IUPAC name is 2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
PubChem CID118537543
Molecular FormulaC30H27N7O3
Molecular Weight533.59 g/mol
Exact Mass533.22
IUPAC Name2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
SMILESN#CCC(=O)N1CC[C@@H](Oc2ccc(-c3ncnc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1
InChIInChI=1S/C30H27N7O3/c31-9-7-28(38)37-10-8-24(18-37)40-27-6-3-21(15-22(27)17-32)29-25-16-26(35-30(25)34-19-33-29)20-1-4-23(5-2-20)36-11-13-39-14-12-36/h1-6,15-16,19,24H,7-8,10-14,18H2,(H,33,34,35)/t24-/m1/s1
InChIKeyOXGWASRCNSKLEZ-XMMPIXPASA-N
XLogP3.89
TPSA131.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
CID 139210950
N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]acetamide
CID 162661147
1-methyl-6-(4-(2-(2-oxopyrrolidin-1-yl)ethoxy)-3-(trifluoromethyl)phenyl)-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 49862143
6-[4-[2-(dimethylamino)ethoxy]phenyl]-N-[[(1S,2R)-2-methoxycyclobutyl]methyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58603341
6-[4-[2-(dimethylamino)ethoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58603344
6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 152823920
Prmt5-IN-19
CID 164517203
7-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-oxa-7-azaspiro[3.5]nonane
CID 165390834
4-methyl-1-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-ol
CID 165390838
6-(4-phenylmethoxyphenyl)-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 165390842
4-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
CID 165390844
6-(4-phenylmethoxyphenyl)-N-piperidin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 165390845

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile (CID 118537543) is 2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile is N#CCC(=O)N1CC[C@@H](Oc2ccc(-c3ncnc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1.
What is the InChIKey of 2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
The InChIKey is OXGWASRCNSKLEZ-XMMPIXPASA-N. The full InChI is InChI=1S/C30H27N7O3/c31-9-7-28(38)37-10-8-24(18-37)40-27-6-3-21(15-22(27)17-32)29-25-16-26(35-30(25)34-19-33-29)20-1-4-23(5-2-20)36-11-13-39-14-12-36/h1-6,15-16,19,24H,7-8,10-14,18H2,(H,33,34,35)/t24-/m1/s1.
What are the key properties of 2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?
2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile has a molecular weight of 533.59 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118537543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).