5-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]quinazolin-2-yl]-2-methylindazole-7-carbonitrile

C25H27N7 — CID 170008803

IUPAC5-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]quinazolin-2-yl]-2-methylindazole-7-carbonitrile
SMILESCn1cc2cc(-c3ncc4cc(N5CC[C@H](NC(C)(C)C)C5)ccc4n3)cc(C#N)c2n1
InChIInChI=1S/C25H27N7/c1-25(2,3)29-20-7-8-32(15-20)21-5-6-22-18(11-21)13-27-24(28-22)16-9-17(12-26)23-19(10-16)14-31(4)30-23/h5-6,9-11,13-14,20,29H,7-8,15H2,1-4H3/t20-/m0/s1
InChIKeyOGIGXTQCGCXELJ-FQEVSTJZSA-N
MW425.54 g/mol
LogP4.02
Rot. Bonds3

About 5-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]quinazolin-2-yl]-2-methylindazole-7-carbonitrile

5-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]quinazolin-2-yl]-2-methylindazole-7-carbonitrile (PubChem CID 170008803) has the molecular formula C25H27N7 and a molecular weight of 425.54 g/mol. Its IUPAC name is 5-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]quinazolin-2-yl]-2-methylindazole-7-carbonitrile.

Molecular Properties

Compound Name5-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]quinazolin-2-yl]-2-methylindazole-7-carbonitrile
PubChem CID170008803
Molecular FormulaC25H27N7
Molecular Weight425.54 g/mol
Exact Mass425.23
IUPAC Name5-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]quinazolin-2-yl]-2-methylindazole-7-carbonitrile
SMILESCn1cc2cc(-c3ncc4cc(N5CC[C@H](NC(C)(C)C)C5)ccc4n3)cc(C#N)c2n1
InChIInChI=1S/C25H27N7/c1-25(2,3)29-20-7-8-32(15-20)21-5-6-22-18(11-21)13-27-24(28-22)16-9-17(12-26)23-19(10-16)14-31(4)30-23/h5-6,9-11,13-14,20,29H,7-8,15H2,1-4H3/t20-/m0/s1
InChIKeyOGIGXTQCGCXELJ-FQEVSTJZSA-N
XLogP4.02
TPSA82.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]quinazolin-2-yl]-2-methylindazole-7-carbonitrile?
The IUPAC name of 5-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]quinazolin-2-yl]-2-methylindazole-7-carbonitrile (CID 170008803) is 5-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]quinazolin-2-yl]-2-methylindazole-7-carbonitrile.
What is the SMILES notation for 5-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]quinazolin-2-yl]-2-methylindazole-7-carbonitrile?
The canonical SMILES for 5-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]quinazolin-2-yl]-2-methylindazole-7-carbonitrile is Cn1cc2cc(-c3ncc4cc(N5CC[C@H](NC(C)(C)C)C5)ccc4n3)cc(C#N)c2n1.
What is the InChIKey of 5-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]quinazolin-2-yl]-2-methylindazole-7-carbonitrile?
The InChIKey is OGIGXTQCGCXELJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27N7/c1-25(2,3)29-20-7-8-32(15-20)21-5-6-22-18(11-21)13-27-24(28-22)16-9-17(12-26)23-19(10-16)14-31(4)30-23/h5-6,9-11,13-14,20,29H,7-8,15H2,1-4H3/t20-/m0/s1.
What are the key properties of 5-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]quinazolin-2-yl]-2-methylindazole-7-carbonitrile?
5-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]quinazolin-2-yl]-2-methylindazole-7-carbonitrile has a molecular weight of 425.54 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]quinazolin-2-yl]-2-methylindazole-7-carbonitrile is sourced from PubChem (CID 170008803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).