5-methyl-N-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4-(6-methylsulfonyl-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl)pyrimidin-2-amine

C27H36N6O4S — CID 86271280

IUPAC5-methyl-N-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4-(6-methylsulfonyl-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl)pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(OCCCN3CCN(C)CC3)cc2)nc1-c1cc2c(o1)CN(S(C)(=O)=O)CC2
InChIInChI=1S/C27H36N6O4S/c1-20-18-28-27(30-26(20)24-17-21-9-11-33(38(3,34)35)19-25(21)37-24)29-22-5-7-23(8-6-22)36-16-4-10-32-14-12-31(2)13-15-32/h5-8,17-18H,4,9-16,19H2,1-3H3,(H,28,29,30)
InChIKeySVSSLSUNXDIGCY-UHFFFAOYSA-N
MW540.69 g/mol
LogP3.12
Rot. Bonds9

About 5-methyl-N-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4-(6-methylsulfonyl-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl)pyrimidin-2-amine

5-methyl-N-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4-(6-methylsulfonyl-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl)pyrimidin-2-amine (PubChem CID 86271280) has the molecular formula C27H36N6O4S and a molecular weight of 540.69 g/mol. Its IUPAC name is 5-methyl-N-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4-(6-methylsulfonyl-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-methyl-N-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4-(6-methylsulfonyl-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl)pyrimidin-2-amine
PubChem CID86271280
Molecular FormulaC27H36N6O4S
Molecular Weight540.69 g/mol
Exact Mass540.25
IUPAC Name5-methyl-N-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4-(6-methylsulfonyl-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl)pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(OCCCN3CCN(C)CC3)cc2)nc1-c1cc2c(o1)CN(S(C)(=O)=O)CC2
InChIInChI=1S/C27H36N6O4S/c1-20-18-28-27(30-26(20)24-17-21-9-11-33(38(3,34)35)19-25(21)37-24)29-22-5-7-23(8-6-22)36-16-4-10-32-14-12-31(2)13-15-32/h5-8,17-18H,4,9-16,19H2,1-3H3,(H,28,29,30)
InChIKeySVSSLSUNXDIGCY-UHFFFAOYSA-N
XLogP3.12
TPSA104.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4-(6-methylsulfonyl-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl)pyrimidin-2-amine?
The IUPAC name of 5-methyl-N-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4-(6-methylsulfonyl-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl)pyrimidin-2-amine (CID 86271280) is 5-methyl-N-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4-(6-methylsulfonyl-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-methyl-N-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4-(6-methylsulfonyl-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl)pyrimidin-2-amine?
The canonical SMILES for 5-methyl-N-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4-(6-methylsulfonyl-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl)pyrimidin-2-amine is Cc1cnc(Nc2ccc(OCCCN3CCN(C)CC3)cc2)nc1-c1cc2c(o1)CN(S(C)(=O)=O)CC2.
What is the InChIKey of 5-methyl-N-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4-(6-methylsulfonyl-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl)pyrimidin-2-amine?
The InChIKey is SVSSLSUNXDIGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O4S/c1-20-18-28-27(30-26(20)24-17-21-9-11-33(38(3,34)35)19-25(21)37-24)29-22-5-7-23(8-6-22)36-16-4-10-32-14-12-31(2)13-15-32/h5-8,17-18H,4,9-16,19H2,1-3H3,(H,28,29,30).
What are the key properties of 5-methyl-N-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4-(6-methylsulfonyl-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl)pyrimidin-2-amine?
5-methyl-N-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4-(6-methylsulfonyl-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl)pyrimidin-2-amine has a molecular weight of 540.69 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4-(6-methylsulfonyl-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 86271280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).