6-tert-butyl-1-[(1-cyclopropyltetrazol-5-yl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidine

C18H23F2N9 — CID 85468854

IUPAC6-tert-butyl-1-[(1-cyclopropyltetrazol-5-yl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2cnn(Cc3nnnn3C3CC3)c2n1
InChIInChI=1S/C18H23F2N9/c1-17(2,3)16-22-14(27-7-6-18(19,20)10-27)12-8-21-28(15(12)23-16)9-13-24-25-26-29(13)11-4-5-11/h8,11H,4-7,9-10H2,1-3H3
InChIKeyIRVUCLHDPIPUDE-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.34
Rot. Bonds4

About 6-tert-butyl-1-[(1-cyclopropyltetrazol-5-yl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidine

6-tert-butyl-1-[(1-cyclopropyltetrazol-5-yl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidine (PubChem CID 85468854) has the molecular formula C18H23F2N9 and a molecular weight of 403.44 g/mol. Its IUPAC name is 6-tert-butyl-1-[(1-cyclopropyltetrazol-5-yl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name6-tert-butyl-1-[(1-cyclopropyltetrazol-5-yl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidine
PubChem CID85468854
Molecular FormulaC18H23F2N9
Molecular Weight403.44 g/mol
Exact Mass403.20
IUPAC Name6-tert-butyl-1-[(1-cyclopropyltetrazol-5-yl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2cnn(Cc3nnnn3C3CC3)c2n1
InChIInChI=1S/C18H23F2N9/c1-17(2,3)16-22-14(27-7-6-18(19,20)10-27)12-8-21-28(15(12)23-16)9-13-24-25-26-29(13)11-4-5-11/h8,11H,4-7,9-10H2,1-3H3
InChIKeyIRVUCLHDPIPUDE-UHFFFAOYSA-N
XLogP2.34
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-[(1-cyclopropyltetrazol-5-yl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 6-tert-butyl-1-[(1-cyclopropyltetrazol-5-yl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidine (CID 85468854) is 6-tert-butyl-1-[(1-cyclopropyltetrazol-5-yl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 6-tert-butyl-1-[(1-cyclopropyltetrazol-5-yl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 6-tert-butyl-1-[(1-cyclopropyltetrazol-5-yl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidine is CC(C)(C)c1nc(N2CCC(F)(F)C2)c2cnn(Cc3nnnn3C3CC3)c2n1.
What is the InChIKey of 6-tert-butyl-1-[(1-cyclopropyltetrazol-5-yl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidine?
The InChIKey is IRVUCLHDPIPUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N9/c1-17(2,3)16-22-14(27-7-6-18(19,20)10-27)12-8-21-28(15(12)23-16)9-13-24-25-26-29(13)11-4-5-11/h8,11H,4-7,9-10H2,1-3H3.
What are the key properties of 6-tert-butyl-1-[(1-cyclopropyltetrazol-5-yl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidine?
6-tert-butyl-1-[(1-cyclopropyltetrazol-5-yl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidine has a molecular weight of 403.44 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1-[(1-cyclopropyltetrazol-5-yl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 85468854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).