(4S)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,4-dihydropyrimidine-5-carboxamide

C27H32F2N8O2 — CID 122519372

IUPAC(4S)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,4-dihydropyrimidine-5-carboxamide
SMILESCCN(C)C(=O)C1=C(Oc2cc(F)c3[nH]c(C)cc3c2F)NC=N[C@@H]1Nc1ccc(N2CCN(C)CC2)cn1
InChIInChI=1S/C27H32F2N8O2/c1-5-36(4)27(38)22-25(34-21-7-6-17(14-30-21)37-10-8-35(3)9-11-37)31-15-32-26(22)39-20-13-19(28)24-18(23(20)29)12-16(2)33-24/h6-7,12-15,25,33H,5,8-11H2,1-4H3,(H,30,34)(H,31,32)/t25-/m1/s1
InChIKeyGBZLYYHUSRLPJA-RUZDIDTESA-N
MW538.60 g/mol
LogP3.04
Rot. Bonds7

About (4S)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,4-dihydropyrimidine-5-carboxamide

(4S)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 122519372) has the molecular formula C27H32F2N8O2 and a molecular weight of 538.60 g/mol. Its IUPAC name is (4S)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,4-dihydropyrimidine-5-carboxamide
PubChem CID122519372
Molecular FormulaC27H32F2N8O2
Molecular Weight538.60 g/mol
Exact Mass538.26
IUPAC Name(4S)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,4-dihydropyrimidine-5-carboxamide
SMILESCCN(C)C(=O)C1=C(Oc2cc(F)c3[nH]c(C)cc3c2F)NC=N[C@@H]1Nc1ccc(N2CCN(C)CC2)cn1
InChIInChI=1S/C27H32F2N8O2/c1-5-36(4)27(38)22-25(34-21-7-6-17(14-30-21)37-10-8-35(3)9-11-37)31-15-32-26(22)39-20-13-19(28)24-18(23(20)29)12-16(2)33-24/h6-7,12-15,25,33H,5,8-11H2,1-4H3,(H,30,34)(H,31,32)/t25-/m1/s1
InChIKeyGBZLYYHUSRLPJA-RUZDIDTESA-N
XLogP3.04
TPSA101.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of (4S)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,4-dihydropyrimidine-5-carboxamide (CID 122519372) is (4S)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for (4S)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,4-dihydropyrimidine-5-carboxamide is CCN(C)C(=O)C1=C(Oc2cc(F)c3[nH]c(C)cc3c2F)NC=N[C@@H]1Nc1ccc(N2CCN(C)CC2)cn1.
What is the InChIKey of (4S)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is GBZLYYHUSRLPJA-RUZDIDTESA-N. The full InChI is InChI=1S/C27H32F2N8O2/c1-5-36(4)27(38)22-25(34-21-7-6-17(14-30-21)37-10-8-35(3)9-11-37)31-15-32-26(22)39-20-13-19(28)24-18(23(20)29)12-16(2)33-24/h6-7,12-15,25,33H,5,8-11H2,1-4H3,(H,30,34)(H,31,32)/t25-/m1/s1.
What are the key properties of (4S)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,4-dihydropyrimidine-5-carboxamide?
(4S)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 538.60 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-ethyl-N-methyl-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 122519372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).