4-[2-chloro-6-(piperazin-1-ylmethyl)-7,8-didehydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]morpholine

C16H20ClN5OS — CID 163792985

IUPAC4-[2-chloro-6-(piperazin-1-ylmethyl)-7,8-didehydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]morpholine
SMILESClc1nc2c(c(N3CCOCC3)n1)SC(CN1CCNCC1)C#C2
InChIInChI=1S/C16H20ClN5OS/c17-16-19-13-2-1-12(11-21-5-3-18-4-6-21)24-14(13)15(20-16)22-7-9-23-10-8-22/h12,18H,3-11H2
InChIKeyMYKYNGMVRVRERX-UHFFFAOYSA-N
MW365.89 g/mol
LogP0.70
Rot. Bonds3

About 4-[2-chloro-6-(piperazin-1-ylmethyl)-7,8-didehydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]morpholine

4-[2-chloro-6-(piperazin-1-ylmethyl)-7,8-didehydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]morpholine (PubChem CID 163792985) has the molecular formula C16H20ClN5OS and a molecular weight of 365.89 g/mol. Its IUPAC name is 4-[2-chloro-6-(piperazin-1-ylmethyl)-7,8-didehydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-chloro-6-(piperazin-1-ylmethyl)-7,8-didehydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]morpholine
PubChem CID163792985
Molecular FormulaC16H20ClN5OS
Molecular Weight365.89 g/mol
Exact Mass365.11
IUPAC Name4-[2-chloro-6-(piperazin-1-ylmethyl)-7,8-didehydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]morpholine
SMILESClc1nc2c(c(N3CCOCC3)n1)SC(CN1CCNCC1)C#C2
InChIInChI=1S/C16H20ClN5OS/c17-16-19-13-2-1-12(11-21-5-3-18-4-6-21)24-14(13)15(20-16)22-7-9-23-10-8-22/h12,18H,3-11H2
InChIKeyMYKYNGMVRVRERX-UHFFFAOYSA-N
XLogP0.70
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-chloro-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine
CID 58234953
4-(2-chloro-7-methyl-6-piperazin-1-ylthieno[3,2-d]pyrimidin-4-yl)morpholine
CID 87616465
4-[2-chloro-9-(oxan-2-yl)-8-[(3-piperazin-1-ylazetidin-1-yl)methyl]purin-6-yl]morpholine
CID 150914174
2-chloro-4-morpholin-4-yl-6-pyrrolidin-3-ylfuro[3,2-d]pyrimidine
CID 166164483
4-(2-chloro-9-methyl-8-piperidin-4-yloxypurin-6-yl)morpholine
CID 122502463
4-[2-chloro-6-(chloromethyl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 66553795
tert-butyl formate;4-(2-chloro-9-piperidin-4-ylpurin-6-yl)morpholine
CID 174595291
4-(2,5-dichloro-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)morpholine
CID 25255100
4-[2-(piperazin-1-ylmethyl)thieno[2,3-c]pyridin-7-yl]morpholine
CID 121395999
4-[6-bromo-2-(piperazin-1-ylmethyl)imidazo[1,2-a]pyrazin-8-yl]morpholine
CID 56971078
4-[2-chloro-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 86623510
2-[1-[(5-chloro-7-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)methyl]piperidin-4-yl]propan-2-ol
CID 59605357

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-6-(piperazin-1-ylmethyl)-7,8-didehydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[2-chloro-6-(piperazin-1-ylmethyl)-7,8-didehydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]morpholine (CID 163792985) is 4-[2-chloro-6-(piperazin-1-ylmethyl)-7,8-didehydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[2-chloro-6-(piperazin-1-ylmethyl)-7,8-didehydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[2-chloro-6-(piperazin-1-ylmethyl)-7,8-didehydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]morpholine is Clc1nc2c(c(N3CCOCC3)n1)SC(CN1CCNCC1)C#C2.
What is the InChIKey of 4-[2-chloro-6-(piperazin-1-ylmethyl)-7,8-didehydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]morpholine?
The InChIKey is MYKYNGMVRVRERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5OS/c17-16-19-13-2-1-12(11-21-5-3-18-4-6-21)24-14(13)15(20-16)22-7-9-23-10-8-22/h12,18H,3-11H2.
What are the key properties of 4-[2-chloro-6-(piperazin-1-ylmethyl)-7,8-didehydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]morpholine?
4-[2-chloro-6-(piperazin-1-ylmethyl)-7,8-didehydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]morpholine has a molecular weight of 365.89 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-6-(piperazin-1-ylmethyl)-7,8-didehydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 163792985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).