4-[2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine;hydrochloride

C17H29ClN6S — CID 73352046

IUPAC4-[2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine;hydrochloride
SMILESCN1CCN(c2nc3c(c(N4CCSCC4)n2)CCNCC3)CC1.Cl
InChIInChI=1S/C17H28N6S.ClH/c1-21-6-8-23(9-7-21)17-19-15-3-5-18-4-2-14(15)16(20-17)22-10-12-24-13-11-22;/h18H,2-13H2,1H3;1H
InChIKeyXZMJUEBEHUZKPW-UHFFFAOYSA-N
MW384.98 g/mol
LogP0.89
Rot. Bonds2

About 4-[2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine;hydrochloride

4-[2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine;hydrochloride (PubChem CID 73352046) has the molecular formula C17H29ClN6S and a molecular weight of 384.98 g/mol. Its IUPAC name is 4-[2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine;hydrochloride.

Molecular Properties

Compound Name4-[2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine;hydrochloride
PubChem CID73352046
Molecular FormulaC17H29ClN6S
Molecular Weight384.98 g/mol
Exact Mass384.19
IUPAC Name4-[2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine;hydrochloride
SMILESCN1CCN(c2nc3c(c(N4CCSCC4)n2)CCNCC3)CC1.Cl
InChIInChI=1S/C17H28N6S.ClH/c1-21-6-8-23(9-7-21)17-19-15-3-5-18-4-2-14(15)16(20-17)22-10-12-24-13-11-22;/h18H,2-13H2,1H3;1H
InChIKeyXZMJUEBEHUZKPW-UHFFFAOYSA-N
XLogP0.89
TPSA47.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.98
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine;hydrochloride?
The IUPAC name of 4-[2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine;hydrochloride (CID 73352046) is 4-[2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine;hydrochloride.
What is the SMILES notation for 4-[2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine;hydrochloride?
The canonical SMILES for 4-[2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine;hydrochloride is CN1CCN(c2nc3c(c(N4CCSCC4)n2)CCNCC3)CC1.Cl.
What is the InChIKey of 4-[2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine;hydrochloride?
The InChIKey is XZMJUEBEHUZKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6S.ClH/c1-21-6-8-23(9-7-21)17-19-15-3-5-18-4-2-14(15)16(20-17)22-10-12-24-13-11-22;/h18H,2-13H2,1H3;1H.
What are the key properties of 4-[2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine;hydrochloride?
4-[2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine;hydrochloride has a molecular weight of 384.98 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine;hydrochloride is sourced from PubChem (CID 73352046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).