5-chloro-2-N-[2-methoxy-4-[4-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]-4-N-(1-propylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine

About 5-chloro-2-N-[2-methoxy-4-[4-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]-4-N-(1-propylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine

5-chloro-2-N-[2-methoxy-4-[4-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]-4-N-(1-propylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine (PubChem CID 167014697) has the molecular formula C30H41ClN8O3S and a molecular weight of 629.23 g/mol. Its IUPAC name is 5-chloro-2-N-[2-methoxy-4-[4-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]-4-N-(1-propylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name	5-chloro-2-N-[2-methoxy-4-[4-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]-4-N-(1-propylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine
PubChem CID	167014697
Molecular Formula	C30H41ClN8O3S
Molecular Weight	629.23 g/mol
Exact Mass	628.27
IUPAC Name	5-chloro-2-N-[2-methoxy-4-[4-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]-4-N-(1-propylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine
SMILES	CCCS(=O)(=O)N1CCc2cccc(Nc3nc(Nc4ccc(N5CCC(NCCNC)CC5)cc4OC)ncc3Cl)c21
InChI	InChI=1S/C30H41ClN8O3S/c1-4-18-43(40,41)39-17-10-21-6-5-7-26(28(21)39)35-29-24(31)20-34-30(37-29)36-25-9-8-23(19-27(25)42-3)38-15-11-22(12-16-38)33-14-13-32-2/h5-9,19-20,22,32-33H,4,10-18H2,1-3H3,(H2,34,35,36,37)
InChIKey	PUZHVUPAGLDVIY-UHFFFAOYSA-N
XLogP	4.51
TPSA	123.75 Å²
H-Bond Donors	4
H-Bond Acceptors	10
Rotatable Bonds	13
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.23
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-methoxy-4-[4-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]-4-N-(1-propylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-[2-methoxy-4-[4-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]-4-N-(1-propylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine (CID 167014697) is 5-chloro-2-N-[2-methoxy-4-[4-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]-4-N-(1-propylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-[2-methoxy-4-[4-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]-4-N-(1-propylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-[2-methoxy-4-[4-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]-4-N-(1-propylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine is CCCS(=O)(=O)N1CCc2cccc(Nc3nc(Nc4ccc(N5CCC(NCCNC)CC5)cc4OC)ncc3Cl)c21.

What is the InChIKey of 5-chloro-2-N-[2-methoxy-4-[4-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]-4-N-(1-propylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine?

The InChIKey is PUZHVUPAGLDVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN8O3S/c1-4-18-43(40,41)39-17-10-21-6-5-7-26(28(21)39)35-29-24(31)20-34-30(37-29)36-25-9-8-23(19-27(25)42-3)38-15-11-22(12-16-38)33-14-13-32-2/h5-9,19-20,22,32-33H,4,10-18H2,1-3H3,(H2,34,35,36,37).

What are the key properties of 5-chloro-2-N-[2-methoxy-4-[4-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]-4-N-(1-propylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine?

5-chloro-2-N-[2-methoxy-4-[4-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]-4-N-(1-propylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine has a molecular weight of 629.23 g/mol, XLogP of 4.51, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[2-methoxy-4-[4-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]-4-N-(1-propylsulfonyl-2,3-dihydroindol-7-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 167014697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).