1-[[7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]amino]-3-piperidin-1-ylpropan-2-ol

C20H25N9O — CID 156516611

IUPAC1-[[7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]amino]-3-piperidin-1-ylpropan-2-ol
SMILESCn1nnc(-c2ccc3c(c2)[nH]c2ncnc(NCC(O)CN4CCCCC4)c23)n1
InChIInChI=1S/C20H25N9O/c1-28-26-18(25-27-28)13-5-6-15-16(9-13)24-20-17(15)19(22-12-23-20)21-10-14(30)11-29-7-3-2-4-8-29/h5-6,9,12,14,30H,2-4,7-8,10-11H2,1H3,(H2,21,22,23,24)
InChIKeyRFFKOXWBONMEMB-UHFFFAOYSA-N
MW407.48 g/mol
LogP1.56
Rot. Bonds6

About 1-[[7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]amino]-3-piperidin-1-ylpropan-2-ol

1-[[7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]amino]-3-piperidin-1-ylpropan-2-ol (PubChem CID 156516611) has the molecular formula C20H25N9O and a molecular weight of 407.48 g/mol. Its IUPAC name is 1-[[7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]amino]-3-piperidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[[7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]amino]-3-piperidin-1-ylpropan-2-ol
PubChem CID156516611
Molecular FormulaC20H25N9O
Molecular Weight407.48 g/mol
Exact Mass407.22
IUPAC Name1-[[7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]amino]-3-piperidin-1-ylpropan-2-ol
SMILESCn1nnc(-c2ccc3c(c2)[nH]c2ncnc(NCC(O)CN4CCCCC4)c23)n1
InChIInChI=1S/C20H25N9O/c1-28-26-18(25-27-28)13-5-6-15-16(9-13)24-20-17(15)19(22-12-23-20)21-10-14(30)11-29-7-3-2-4-8-29/h5-6,9,12,14,30H,2-4,7-8,10-11H2,1H3,(H2,21,22,23,24)
InChIKeyRFFKOXWBONMEMB-UHFFFAOYSA-N
XLogP1.56
TPSA120.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]amino]-3-piperidin-1-ylpropan-2-ol?
The IUPAC name of 1-[[7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]amino]-3-piperidin-1-ylpropan-2-ol (CID 156516611) is 1-[[7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]amino]-3-piperidin-1-ylpropan-2-ol.
What is the SMILES notation for 1-[[7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]amino]-3-piperidin-1-ylpropan-2-ol?
The canonical SMILES for 1-[[7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]amino]-3-piperidin-1-ylpropan-2-ol is Cn1nnc(-c2ccc3c(c2)[nH]c2ncnc(NCC(O)CN4CCCCC4)c23)n1.
What is the InChIKey of 1-[[7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]amino]-3-piperidin-1-ylpropan-2-ol?
The InChIKey is RFFKOXWBONMEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N9O/c1-28-26-18(25-27-28)13-5-6-15-16(9-13)24-20-17(15)19(22-12-23-20)21-10-14(30)11-29-7-3-2-4-8-29/h5-6,9,12,14,30H,2-4,7-8,10-11H2,1H3,(H2,21,22,23,24).
What are the key properties of 1-[[7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]amino]-3-piperidin-1-ylpropan-2-ol?
1-[[7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]amino]-3-piperidin-1-ylpropan-2-ol has a molecular weight of 407.48 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]amino]-3-piperidin-1-ylpropan-2-ol is sourced from PubChem (CID 156516611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).