1-[[[5-[2-amino-4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carbaldehyde

C26H33ClN7O4PS — CID 143327763

IUPAC1-[[[5-[2-amino-4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carbaldehyde
SMILESCSNN(c1nc(N)nc2c1ccn2C1OC(COP(NC2(C=O)CC2)Oc2ccc(Cl)cc2)CC1C)C1CC1
InChIInChI=1S/C26H33ClN7O4PS/c1-16-13-20(14-36-39(31-26(15-35)10-11-26)38-19-7-3-17(27)4-8-19)37-24(16)33-12-9-21-22(33)29-25(28)30-23(21)34(32-40-2)18-5-6-18/h3-4,7-9,12,15-16,18,20,24,31-32H,5-6,10-11,13-14H2,1-2H3,(H2,28,29,30)
InChIKeyCBCQKHDTLHLGHQ-UHFFFAOYSA-N
MW606.09 g/mol
LogP4.99
Rot. Bonds13

About 1-[[[5-[2-amino-4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carbaldehyde

1-[[[5-[2-amino-4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carbaldehyde (PubChem CID 143327763) has the molecular formula C26H33ClN7O4PS and a molecular weight of 606.09 g/mol. Its IUPAC name is 1-[[[5-[2-amino-4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name1-[[[5-[2-amino-4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carbaldehyde
PubChem CID143327763
Molecular FormulaC26H33ClN7O4PS
Molecular Weight606.09 g/mol
Exact Mass605.17
IUPAC Name1-[[[5-[2-amino-4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carbaldehyde
SMILESCSNN(c1nc(N)nc2c1ccn2C1OC(COP(NC2(C=O)CC2)Oc2ccc(Cl)cc2)CC1C)C1CC1
InChIInChI=1S/C26H33ClN7O4PS/c1-16-13-20(14-36-39(31-26(15-35)10-11-26)38-19-7-3-17(27)4-8-19)37-24(16)33-12-9-21-22(33)29-25(28)30-23(21)34(32-40-2)18-5-6-18/h3-4,7-9,12,15-16,18,20,24,31-32H,5-6,10-11,13-14H2,1-2H3,(H2,28,29,30)
InChIKeyCBCQKHDTLHLGHQ-UHFFFAOYSA-N
XLogP4.99
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.09
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[[[5-[2-amino-4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carbaldehyde with MolForge

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Related Compounds

[2-(trifluoromethyl)phenyl]methyl 1-[[[5-[2-amino-4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphanyl]amino]cyclopropane-1-carboxylate
CID 143327548
cyclopentyl 2-[[[5-[2-amino-4-[cyclopropyl(methanesulfinamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]propanoate
CID 143327647
propan-2-yl 2-[[(4-chlorophenoxy)-[[5-[4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]-2-methylpropanoate
CID 143327336
1-[[[5-[6-[amino(methyl)amino]purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclobutane-1-carbaldehyde
CID 143327331
1-[[(4-chlorophenoxy)-[[4-methyl-5-(6-methylsulfanyl-7,8-dihydropurin-9-yl)oxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carbaldehyde
CID 143327625
cyclopentyl 1-[[(4-chlorophenoxy)-[[5-[4-[ethyl(methanesulfinamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carboxylate
CID 143327247
propan-2-yl 2-[[(4-chlorophenoxy)-[[5-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate
CID 143327464
acetylene;[(2Z,4Z)-2-methyl-3-(trifluoromethyl)hexa-2,4-dienyl] 1-[[(4-chlorophenoxy)-[[4-methyl-5-[4-(2-methylsulfanylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carboxylate
CID 143327435
ethane;methyl 1-[[[5-(2-amino-6-methylsulfanylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-(4-methylphenoxy)phosphanyl]amino]cyclobutane-1-carboxylate
CID 143327275
cyclopentyl 1-[[[5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carboxylate
CID 143327136
propane;[2-(trifluoromethyl)phenyl]methyl 2-[[[5-[4-[amino(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate
CID 143327640
methyl 2-[[(4-chlorophenoxy)-[[4-methyl-5-(6-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy]phosphanyl]amino]propanoate
CID 143327342

Frequently Asked Questions

What is the IUPAC name of 1-[[[5-[2-amino-4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carbaldehyde?
The IUPAC name of 1-[[[5-[2-amino-4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carbaldehyde (CID 143327763) is 1-[[[5-[2-amino-4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carbaldehyde.
What is the SMILES notation for 1-[[[5-[2-amino-4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carbaldehyde?
The canonical SMILES for 1-[[[5-[2-amino-4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carbaldehyde is CSNN(c1nc(N)nc2c1ccn2C1OC(COP(NC2(C=O)CC2)Oc2ccc(Cl)cc2)CC1C)C1CC1.
What is the InChIKey of 1-[[[5-[2-amino-4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carbaldehyde?
The InChIKey is CBCQKHDTLHLGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN7O4PS/c1-16-13-20(14-36-39(31-26(15-35)10-11-26)38-19-7-3-17(27)4-8-19)37-24(16)33-12-9-21-22(33)29-25(28)30-23(21)34(32-40-2)18-5-6-18/h3-4,7-9,12,15-16,18,20,24,31-32H,5-6,10-11,13-14H2,1-2H3,(H2,28,29,30).
What are the key properties of 1-[[[5-[2-amino-4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carbaldehyde?
1-[[[5-[2-amino-4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carbaldehyde has a molecular weight of 606.09 g/mol, XLogP of 4.99, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[5-[2-amino-4-[cyclopropyl-(methylsulfanylamino)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphanyl]amino]cyclopropane-1-carbaldehyde is sourced from PubChem (CID 143327763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).