tert-butyl 3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate

C22H30ClN7O4 — CID 89456907

IUPACtert-butyl 3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
SMILESC[C@H](O)C1CN(C(=O)OC(C)(C)C)CC1COc1nc(Nc2cnn(C)c2)nc2[nH]cc(Cl)c12
InChIInChI=1S/C22H30ClN7O4/c1-12(31)15-10-30(21(32)34-22(2,3)4)8-13(15)11-33-19-17-16(23)7-24-18(17)27-20(28-19)26-14-6-25-29(5)9-14/h6-7,9,12-13,15,31H,8,10-11H2,1-5H3,(H2,24,26,27,28)/t12-,13?,15?/m0/s1
InChIKeyWYJPTYIHAHDQHA-OPFPJEHXSA-N
MW491.98 g/mol
LogP3.33
Rot. Bonds6

About tert-butyl 3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate (PubChem CID 89456907) has the molecular formula C22H30ClN7O4 and a molecular weight of 491.98 g/mol. Its IUPAC name is tert-butyl 3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
PubChem CID89456907
Molecular FormulaC22H30ClN7O4
Molecular Weight491.98 g/mol
Exact Mass491.20
IUPAC Nametert-butyl 3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
SMILESC[C@H](O)C1CN(C(=O)OC(C)(C)C)CC1COc1nc(Nc2cnn(C)c2)nc2[nH]cc(Cl)c12
InChIInChI=1S/C22H30ClN7O4/c1-12(31)15-10-30(21(32)34-22(2,3)4)8-13(15)11-33-19-17-16(23)7-24-18(17)27-20(28-19)26-14-6-25-29(5)9-14/h6-7,9,12-13,15,31H,8,10-11H2,1-5H3,(H2,24,26,27,28)/t12-,13?,15?/m0/s1
InChIKeyWYJPTYIHAHDQHA-OPFPJEHXSA-N
XLogP3.33
TPSA130.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-[1-(2,2-dimethyl-1,1-diphenylpropoxy)ethyl]pyrrolidine-1-carboxylate
CID 123740995
3-tert-butyl-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylic acid
CID 121292642
1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetaldehyde
CID 161399531
3-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-enal;2,2,2-trifluoroacetic acid
CID 89456628
2-[(1-methylpyrazol-4-yl)amino]-4-[[1-prop-2-enoyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 89456678
1-[3-[[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-en-1-one
CID 123970900
1-[(3S,4S)-3-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 89457345
1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 155165991
tert-butyl 9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]-3-azaspiro[5.5]undecane-3-carboxylate
CID 118390068
N-[(3R)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide
CID 86679649
tert-butyl 3-[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 67464003
1-[3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-2-fluoroprop-2-en-1-ol
CID 166675700

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate (CID 89456907) is tert-butyl 3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate is C[C@H](O)C1CN(C(=O)OC(C)(C)C)CC1COc1nc(Nc2cnn(C)c2)nc2[nH]cc(Cl)c12.
What is the InChIKey of tert-butyl 3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate?
The InChIKey is WYJPTYIHAHDQHA-OPFPJEHXSA-N. The full InChI is InChI=1S/C22H30ClN7O4/c1-12(31)15-10-30(21(32)34-22(2,3)4)8-13(15)11-33-19-17-16(23)7-24-18(17)27-20(28-19)26-14-6-25-29(5)9-14/h6-7,9,12-13,15,31H,8,10-11H2,1-5H3,(H2,24,26,27,28)/t12-,13?,15?/m0/s1.
What are the key properties of tert-butyl 3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate has a molecular weight of 491.98 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 89456907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).