3,9-diazaspiro[5.5]undecan-3-yl-[6-[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone

C31H30N8OS — CID 137387846

IUPAC3,9-diazaspiro[5.5]undecan-3-yl-[6-[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone
SMILESO=C(c1cc2ccc(-c3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)cc2[nH]1)N1CCC2(CCNCC2)CC1
InChIInChI=1S/C31H30N8OS/c40-30(39-12-8-31(9-13-39)6-10-32-11-7-31)26-16-19-1-2-20(17-25(19)35-26)28-36-24-5-14-41-27(24)29(37-28)34-22-3-4-23-21(15-22)18-33-38-23/h1-5,14-18,32,35H,6-13H2,(H,33,38)(H,34,36,37)
InChIKeyRDQVBEPDAFVETC-UHFFFAOYSA-N
MW562.70 g/mol
LogP6.07
Rot. Bonds4

About 3,9-diazaspiro[5.5]undecan-3-yl-[6-[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone

3,9-diazaspiro[5.5]undecan-3-yl-[6-[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone (PubChem CID 137387846) has the molecular formula C31H30N8OS and a molecular weight of 562.70 g/mol. Its IUPAC name is 3,9-diazaspiro[5.5]undecan-3-yl-[6-[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name3,9-diazaspiro[5.5]undecan-3-yl-[6-[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone
PubChem CID137387846
Molecular FormulaC31H30N8OS
Molecular Weight562.70 g/mol
Exact Mass562.23
IUPAC Name3,9-diazaspiro[5.5]undecan-3-yl-[6-[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone
SMILESO=C(c1cc2ccc(-c3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)cc2[nH]1)N1CCC2(CCNCC2)CC1
InChIInChI=1S/C31H30N8OS/c40-30(39-12-8-31(9-13-39)6-10-32-11-7-31)26-16-19-1-2-20(17-25(19)35-26)28-36-24-5-14-41-27(24)29(37-28)34-22-3-4-23-21(15-22)18-33-38-23/h1-5,14-18,32,35H,6-13H2,(H,33,38)(H,34,36,37)
InChIKeyRDQVBEPDAFVETC-UHFFFAOYSA-N
XLogP6.07
TPSA114.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.70
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,9-diazaspiro[5.5]undecan-3-yl-[6-[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The IUPAC name of 3,9-diazaspiro[5.5]undecan-3-yl-[6-[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone (CID 137387846) is 3,9-diazaspiro[5.5]undecan-3-yl-[6-[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone.
What is the SMILES notation for 3,9-diazaspiro[5.5]undecan-3-yl-[6-[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The canonical SMILES for 3,9-diazaspiro[5.5]undecan-3-yl-[6-[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone is O=C(c1cc2ccc(-c3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)cc2[nH]1)N1CCC2(CCNCC2)CC1.
What is the InChIKey of 3,9-diazaspiro[5.5]undecan-3-yl-[6-[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The InChIKey is RDQVBEPDAFVETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N8OS/c40-30(39-12-8-31(9-13-39)6-10-32-11-7-31)26-16-19-1-2-20(17-25(19)35-26)28-36-24-5-14-41-27(24)29(37-28)34-22-3-4-23-21(15-22)18-33-38-23/h1-5,14-18,32,35H,6-13H2,(H,33,38)(H,34,36,37).
What are the key properties of 3,9-diazaspiro[5.5]undecan-3-yl-[6-[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
3,9-diazaspiro[5.5]undecan-3-yl-[6-[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone has a molecular weight of 562.70 g/mol, XLogP of 6.07, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazaspiro[5.5]undecan-3-yl-[6-[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone is sourced from PubChem (CID 137387846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).