2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-4-N,4-N-diethyl-6-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine

C23H26ClN7O — CID 90431576

IUPAC2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-4-N,4-N-diethyl-6-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine
SMILESC/C=C/c1cc(Nc2cc(N(CC)CC)nc(Oc3ccc4[nH]c(C)cc4c3Cl)n2)n[nH]1
InChIInChI=1S/C23H26ClN7O/c1-5-8-15-12-20(30-29-15)26-19-13-21(31(6-2)7-3)28-23(27-19)32-18-10-9-17-16(22(18)24)11-14(4)25-17/h5,8-13,25H,6-7H2,1-4H3,(H2,26,27,28,29,30)/b8-5+
InChIKeyFDVBTMYQSGMKCM-VMPITWQZSA-N
MW451.96 g/mol
LogP6.06
Rot. Bonds8

About 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-4-N,4-N-diethyl-6-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine

2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-4-N,4-N-diethyl-6-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine (PubChem CID 90431576) has the molecular formula C23H26ClN7O and a molecular weight of 451.96 g/mol. Its IUPAC name is 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-4-N,4-N-diethyl-6-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-4-N,4-N-diethyl-6-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine
PubChem CID90431576
Molecular FormulaC23H26ClN7O
Molecular Weight451.96 g/mol
Exact Mass451.19
IUPAC Name2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-4-N,4-N-diethyl-6-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine
SMILESC/C=C/c1cc(Nc2cc(N(CC)CC)nc(Oc3ccc4[nH]c(C)cc4c3Cl)n2)n[nH]1
InChIInChI=1S/C23H26ClN7O/c1-5-8-15-12-20(30-29-15)26-19-13-21(31(6-2)7-3)28-23(27-19)32-18-10-9-17-16(22(18)24)11-14(4)25-17/h5,8-13,25H,6-7H2,1-4H3,(H2,26,27,28,29,30)/b8-5+
InChIKeyFDVBTMYQSGMKCM-VMPITWQZSA-N
XLogP6.06
TPSA94.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.96
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-4-N,4-N-diethyl-6-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-4-N,4-N-diethyl-6-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-4-N,4-N-diethyl-6-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine (CID 90431576) is 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-4-N,4-N-diethyl-6-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-4-N,4-N-diethyl-6-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-4-N,4-N-diethyl-6-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine is C/C=C/c1cc(Nc2cc(N(CC)CC)nc(Oc3ccc4[nH]c(C)cc4c3Cl)n2)n[nH]1.
What is the InChIKey of 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-4-N,4-N-diethyl-6-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine?
The InChIKey is FDVBTMYQSGMKCM-VMPITWQZSA-N. The full InChI is InChI=1S/C23H26ClN7O/c1-5-8-15-12-20(30-29-15)26-19-13-21(31(6-2)7-3)28-23(27-19)32-18-10-9-17-16(22(18)24)11-14(4)25-17/h5,8-13,25H,6-7H2,1-4H3,(H2,26,27,28,29,30)/b8-5+.
What are the key properties of 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-4-N,4-N-diethyl-6-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine?
2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-4-N,4-N-diethyl-6-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine has a molecular weight of 451.96 g/mol, XLogP of 6.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-4-N,4-N-diethyl-6-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine is sourced from PubChem (CID 90431576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).