N-[5-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-8-[(3R)-pyrrolidin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

C23H27N9 — CID 58299915

IUPACN-[5-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-8-[(3R)-pyrrolidin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESC[C@H]1CN(c2ccc(Nc3ncc4c5ccncc5n([C@@H]5CCNC5)c4n3)nc2)CCN1
InChIInChI=1S/C23H27N9/c1-15-14-31(9-8-26-15)16-2-3-21(27-11-16)29-23-28-12-19-18-5-7-25-13-20(18)32(22(19)30-23)17-4-6-24-10-17/h2-3,5,7,11-13,15,17,24,26H,4,6,8-10,14H2,1H3,(H,27,28,29,30)/t15-,17+/m0/s1
InChIKeyBIOQSFYQCTXAHF-DOTOQJQBSA-N
MW429.53 g/mol
LogP2.45
Rot. Bonds4

About N-[5-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-8-[(3R)-pyrrolidin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

N-[5-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-8-[(3R)-pyrrolidin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (PubChem CID 58299915) has the molecular formula C23H27N9 and a molecular weight of 429.53 g/mol. Its IUPAC name is N-[5-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-8-[(3R)-pyrrolidin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.

Molecular Properties

Compound NameN-[5-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-8-[(3R)-pyrrolidin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
PubChem CID58299915
Molecular FormulaC23H27N9
Molecular Weight429.53 g/mol
Exact Mass429.24
IUPAC NameN-[5-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-8-[(3R)-pyrrolidin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESC[C@H]1CN(c2ccc(Nc3ncc4c5ccncc5n([C@@H]5CCNC5)c4n3)nc2)CCN1
InChIInChI=1S/C23H27N9/c1-15-14-31(9-8-26-15)16-2-3-21(27-11-16)29-23-28-12-19-18-5-7-25-13-20(18)32(22(19)30-23)17-4-6-24-10-17/h2-3,5,7,11-13,15,17,24,26H,4,6,8-10,14H2,1H3,(H,27,28,29,30)/t15-,17+/m0/s1
InChIKeyBIOQSFYQCTXAHF-DOTOQJQBSA-N
XLogP2.45
TPSA95.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[5-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-8-[(3R)-pyrrolidin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-8-[(3R)-pyrrolidin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The IUPAC name of N-[5-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-8-[(3R)-pyrrolidin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 58299915) is N-[5-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-8-[(3R)-pyrrolidin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.
What is the SMILES notation for N-[5-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-8-[(3R)-pyrrolidin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The canonical SMILES for N-[5-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-8-[(3R)-pyrrolidin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is C[C@H]1CN(c2ccc(Nc3ncc4c5ccncc5n([C@@H]5CCNC5)c4n3)nc2)CCN1.
What is the InChIKey of N-[5-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-8-[(3R)-pyrrolidin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The InChIKey is BIOQSFYQCTXAHF-DOTOQJQBSA-N. The full InChI is InChI=1S/C23H27N9/c1-15-14-31(9-8-26-15)16-2-3-21(27-11-16)29-23-28-12-19-18-5-7-25-13-20(18)32(22(19)30-23)17-4-6-24-10-17/h2-3,5,7,11-13,15,17,24,26H,4,6,8-10,14H2,1H3,(H,27,28,29,30)/t15-,17+/m0/s1.
What are the key properties of N-[5-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-8-[(3R)-pyrrolidin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
N-[5-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-8-[(3R)-pyrrolidin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine has a molecular weight of 429.53 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-8-[(3R)-pyrrolidin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is sourced from PubChem (CID 58299915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).