tert-butyl (2R)-4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate

C25H29N7O2 — CID 177125796

IUPACtert-butyl (2R)-4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncnc3c2c(C2CC2)cn3-c2cc(C#N)ccn2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H29N7O2/c1-16-13-30(9-10-31(16)24(33)34-25(2,3)4)22-21-19(18-5-6-18)14-32(23(21)29-15-28-22)20-11-17(12-26)7-8-27-20/h7-8,11,14-16,18H,5-6,9-10,13H2,1-4H3/t16-/m1/s1
InChIKeyRBWIIBIMXHMRSQ-MRXNPFEDSA-N
MW459.55 g/mol
LogP4.01
Rot. Bonds3

About tert-butyl (2R)-4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 177125796) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is tert-butyl (2R)-4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
PubChem CID177125796
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Nametert-butyl (2R)-4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncnc3c2c(C2CC2)cn3-c2cc(C#N)ccn2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H29N7O2/c1-16-13-30(9-10-31(16)24(33)34-25(2,3)4)22-21-19(18-5-6-18)14-32(23(21)29-15-28-22)20-11-17(12-26)7-8-27-20/h7-8,11,14-16,18H,5-6,9-10,13H2,1-4H3/t16-/m1/s1
InChIKeyRBWIIBIMXHMRSQ-MRXNPFEDSA-N
XLogP4.01
TPSA100.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2R)-4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2R)-4-(4-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 97176975
tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3,3-dimethylpiperazine-1-carboxylate
CID 177125657
tert-butyl 4-[7-(3-cyanophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 175580866
tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580301
tert-butyl 4-[5-cyclopropyl-7-(4-iodo-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580690
tert-butyl 4-[3-cyclopropyl-1-(3,5-difluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-2-methylpiperazine-1-carboxylate
CID 175580393
tert-butyl (2R,5S)-4-[7-(4-ethynyl-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 177125508
tert-butyl (2R)-4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499530
tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-[ethyl(2-methoxyethyl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175580502
tert-butyl (2R)-4-[7-(3,5-difluorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 177125703
tert-butyl 4-[7-(5-cyano-1-methylpyrrol-2-yl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175580352
tert-butyl (2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carboxylate
CID 134515533

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate (CID 177125796) is tert-butyl (2R)-4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(c2ncnc3c2c(C2CC2)cn3-c2cc(C#N)ccn2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?
The InChIKey is RBWIIBIMXHMRSQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-16-13-30(9-10-31(16)24(33)34-25(2,3)4)22-21-19(18-5-6-18)14-32(23(21)29-15-28-22)20-11-17(12-26)7-8-27-20/h7-8,11,14-16,18H,5-6,9-10,13H2,1-4H3/t16-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 177125796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).