ethane;N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]phenyl]but-2-ynamide

C29H31N7O3 — CID 167469014

IUPACethane;N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]phenyl]but-2-ynamide
SMILESCC.CC#CC(=O)Nc1ccc(NC(=O)Nc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)cc1
InChIInChI=1S/C27H25N7O3.C2H6/c1-2-3-24(35)30-19-8-10-21(11-9-19)32-27(36)31-20-6-4-18(5-7-20)23-16-22-25(33-23)28-17-29-26(22)34-12-14-37-15-13-34;1-2/h4-11,16-17H,12-15H2,1H3,(H,30,35)(H,28,29,33)(H2,31,32,36);1-2H3
InChIKeyQJLUHVLOTLPIRF-UHFFFAOYSA-N
MW525.61 g/mol
LogP5.09
Rot. Bonds5

About ethane;N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]phenyl]but-2-ynamide

ethane;N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]phenyl]but-2-ynamide (PubChem CID 167469014) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is ethane;N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]phenyl]but-2-ynamide.

Molecular Properties

Compound Nameethane;N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]phenyl]but-2-ynamide
PubChem CID167469014
Molecular FormulaC29H31N7O3
Molecular Weight525.61 g/mol
Exact Mass525.25
IUPAC Nameethane;N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]phenyl]but-2-ynamide
SMILESCC.CC#CC(=O)Nc1ccc(NC(=O)Nc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)cc1
InChIInChI=1S/C27H25N7O3.C2H6/c1-2-3-24(35)30-19-8-10-21(11-9-19)32-27(36)31-20-6-4-18(5-7-20)23-16-22-25(33-23)28-17-29-26(22)34-12-14-37-15-13-34;1-2/h4-11,16-17H,12-15H2,1H3,(H,30,35)(H,28,29,33)(H2,31,32,36);1-2H3
InChIKeyQJLUHVLOTLPIRF-UHFFFAOYSA-N
XLogP5.09
TPSA124.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]sulfanylmethyl]phenyl]but-2-ynamide
CID 167040153
methane;5-(2-methyl-4-pyridinyl)-1H-pyrazol-3-amine;1-[5-(2-methyl-4-pyridinyl)-1H-pyrazol-3-yl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline
CID 163838140
1-[5-[(3E,5Z)-2-fluorohepta-1,3,5-trien-4-yl]-1H-pyrazol-3-yl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea
CID 154978083
2-(5-tert-butylpyrazin-2-yl)-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetamide
CID 171431506
N,N-dimethylmethanamine;4-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1-(4-oxobut-2-ynyl)piperidine-4-carboxamide
CID 172623450
7-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-prop-2-enoyl-2-azaspiro[3.5]nonane-7-carboxamide
CID 170609531
N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]pyrrolidin-3-yl]prop-2-enamide
CID 154597611
2-(1-methyl-3-phenylpyrazol-5-yl)-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetamide
CID 163751773
1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-4-hydroxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]piperidine-4-carboxamide
CID 170609511
4-(4-methylpiperidin-4-yl)oxy-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
CID 170609418
N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-[1-(1-prop-2-enoylazetidin-3-yl)piperidin-4-yl]acetamide
CID 164539057
2-[3-[(3S)-3-aminopyrrolidin-1-yl]phenyl]-2-methyl-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]propanamide
CID 171431566

Frequently Asked Questions

What is the IUPAC name of ethane;N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]phenyl]but-2-ynamide?
The IUPAC name of ethane;N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]phenyl]but-2-ynamide (CID 167469014) is ethane;N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]phenyl]but-2-ynamide.
What is the SMILES notation for ethane;N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]phenyl]but-2-ynamide?
The canonical SMILES for ethane;N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]phenyl]but-2-ynamide is CC.CC#CC(=O)Nc1ccc(NC(=O)Nc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)cc1.
What is the InChIKey of ethane;N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]phenyl]but-2-ynamide?
The InChIKey is QJLUHVLOTLPIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O3.C2H6/c1-2-3-24(35)30-19-8-10-21(11-9-19)32-27(36)31-20-6-4-18(5-7-20)23-16-22-25(33-23)28-17-29-26(22)34-12-14-37-15-13-34;1-2/h4-11,16-17H,12-15H2,1H3,(H,30,35)(H,28,29,33)(H2,31,32,36);1-2H3.
What are the key properties of ethane;N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]phenyl]but-2-ynamide?
ethane;N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]phenyl]but-2-ynamide has a molecular weight of 525.61 g/mol, XLogP of 5.09, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]phenyl]but-2-ynamide is sourced from PubChem (CID 167469014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).