(1R,12R,13R)-20-(cyclopropylmethyl)-N-pyridin-2-yl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine

C26H30N4S — CID 51356594

IUPAC(1R,12R,13R)-20-(cyclopropylmethyl)-N-pyridin-2-yl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine
SMILESc1ccc(Nc2nc3cc4c(cc3s2)C[C@@H]2[C@@H]3CCCC[C@]43CCN2CC2CC2)nc1
InChIInChI=1S/C26H30N4S/c1-3-9-26-10-12-30(16-17-7-8-17)22(19(26)5-1)13-18-14-23-21(15-20(18)26)28-25(31-23)29-24-6-2-4-11-27-24/h2,4,6,11,14-15,17,19,22H,1,3,5,7-10,12-13,16H2,(H,27,28,29)/t19-,22+,26+/m0/s1
InChIKeyIAKCLNPXVSMCSV-IATMXGELSA-N
MW430.62 g/mol
LogP5.90
Rot. Bonds4

About (1R,12R,13R)-20-(cyclopropylmethyl)-N-pyridin-2-yl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine

(1R,12R,13R)-20-(cyclopropylmethyl)-N-pyridin-2-yl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine (PubChem CID 51356594) has the molecular formula C26H30N4S and a molecular weight of 430.62 g/mol. Its IUPAC name is (1R,12R,13R)-20-(cyclopropylmethyl)-N-pyridin-2-yl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine.

Molecular Properties

Compound Name(1R,12R,13R)-20-(cyclopropylmethyl)-N-pyridin-2-yl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine
PubChem CID51356594
Molecular FormulaC26H30N4S
Molecular Weight430.62 g/mol
Exact Mass430.22
IUPAC Name(1R,12R,13R)-20-(cyclopropylmethyl)-N-pyridin-2-yl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine
SMILESc1ccc(Nc2nc3cc4c(cc3s2)C[C@@H]2[C@@H]3CCCC[C@]43CCN2CC2CC2)nc1
InChIInChI=1S/C26H30N4S/c1-3-9-26-10-12-30(16-17-7-8-17)22(19(26)5-1)13-18-14-23-21(15-20(18)26)28-25(31-23)29-24-6-2-4-11-27-24/h2,4,6,11,14-15,17,19,22H,1,3,5,7-10,12-13,16H2,(H,27,28,29)/t19-,22+,26+/m0/s1
InChIKeyIAKCLNPXVSMCSV-IATMXGELSA-N
XLogP5.90
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.62
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,12R,13R)-20-(cyclopropylmethyl)-N-pyridin-2-yl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,12R,13R)-20-(cyclopropylmethyl)-N-pyridin-2-yl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine?
The IUPAC name of (1R,12R,13R)-20-(cyclopropylmethyl)-N-pyridin-2-yl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine (CID 51356594) is (1R,12R,13R)-20-(cyclopropylmethyl)-N-pyridin-2-yl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine.
What is the SMILES notation for (1R,12R,13R)-20-(cyclopropylmethyl)-N-pyridin-2-yl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine?
The canonical SMILES for (1R,12R,13R)-20-(cyclopropylmethyl)-N-pyridin-2-yl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine is c1ccc(Nc2nc3cc4c(cc3s2)C[C@@H]2[C@@H]3CCCC[C@]43CCN2CC2CC2)nc1.
What is the InChIKey of (1R,12R,13R)-20-(cyclopropylmethyl)-N-pyridin-2-yl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine?
The InChIKey is IAKCLNPXVSMCSV-IATMXGELSA-N. The full InChI is InChI=1S/C26H30N4S/c1-3-9-26-10-12-30(16-17-7-8-17)22(19(26)5-1)13-18-14-23-21(15-20(18)26)28-25(31-23)29-24-6-2-4-11-27-24/h2,4,6,11,14-15,17,19,22H,1,3,5,7-10,12-13,16H2,(H,27,28,29)/t19-,22+,26+/m0/s1.
What are the key properties of (1R,12R,13R)-20-(cyclopropylmethyl)-N-pyridin-2-yl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine?
(1R,12R,13R)-20-(cyclopropylmethyl)-N-pyridin-2-yl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine has a molecular weight of 430.62 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12R,13R)-20-(cyclopropylmethyl)-N-pyridin-2-yl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine is sourced from PubChem (CID 51356594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).