2-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C31H36ClN7O4S — CID 155562064

IUPAC2-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=C(Cl)C(=O)Nc1cc(Nc2nc3c(c(-c4cn(C)c5ccccc45)n2)CS(=O)(=O)CC3)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C31H36ClN7O4S/c1-19(32)30(40)33-24-15-25(28(43-6)16-27(24)38(4)13-12-37(2)3)35-31-34-23-11-14-44(41,42)18-22(23)29(36-31)21-17-39(5)26-10-8-7-9-20(21)26/h7-10,15-17H,1,11-14,18H2,2-6H3,(H,33,40)(H,34,35,36)
InChIKeyUUCKDCIVSFGIHI-UHFFFAOYSA-N
MW638.19 g/mol
LogP4.55
Rot. Bonds10

About 2-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

2-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 155562064) has the molecular formula C31H36ClN7O4S and a molecular weight of 638.19 g/mol. Its IUPAC name is 2-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID155562064
Molecular FormulaC31H36ClN7O4S
Molecular Weight638.19 g/mol
Exact Mass637.22
IUPAC Name2-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=C(Cl)C(=O)Nc1cc(Nc2nc3c(c(-c4cn(C)c5ccccc45)n2)CS(=O)(=O)CC3)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C31H36ClN7O4S/c1-19(32)30(40)33-24-15-25(28(43-6)16-27(24)38(4)13-12-37(2)3)35-31-34-23-11-14-44(41,42)18-22(23)29(36-31)21-17-39(5)26-10-8-7-9-20(21)26/h7-10,15-17H,1,11-14,18H2,2-6H3,(H,33,40)(H,34,35,36)
InChIKeyUUCKDCIVSFGIHI-UHFFFAOYSA-N
XLogP4.55
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.19
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of 2-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 155562064) is 2-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for 2-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for 2-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=C(Cl)C(=O)Nc1cc(Nc2nc3c(c(-c4cn(C)c5ccccc45)n2)CS(=O)(=O)CC3)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of 2-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is UUCKDCIVSFGIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN7O4S/c1-19(32)30(40)33-24-15-25(28(43-6)16-27(24)38(4)13-12-37(2)3)35-31-34-23-11-14-44(41,42)18-22(23)29(36-31)21-17-39(5)26-10-8-7-9-20(21)26/h7-10,15-17H,1,11-14,18H2,2-6H3,(H,33,40)(H,34,35,36).
What are the key properties of 2-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
2-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 638.19 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 155562064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).