(2R)-N-[3-[2-[[2-(aminomethyl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide

C27H32FN9O2 — CID 155228610

IUPAC(2R)-N-[3-[2-[[2-(aminomethyl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
SMILESCOC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4ccnc(CN)c4)ncc3F)c[nH]c12)N1CCN(C)CC1
InChIInChI=1S/C27H32FN9O2/c1-36-8-10-37(11-9-36)23(16-39-2)26(38)34-22-5-3-4-19-20(14-31-25(19)22)24-21(28)15-32-27(35-24)33-17-6-7-30-18(12-17)13-29/h3-7,12,14-15,23,31H,8-11,13,16,29H2,1-2H3,(H,34,38)(H,30,32,33,35)/t23-/m1/s1
InChIKeyGIGMFOAFTVCPLW-HSZRJFAPSA-N
MW533.61 g/mol
LogP2.56
Rot. Bonds9

About (2R)-N-[3-[2-[[2-(aminomethyl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide

(2R)-N-[3-[2-[[2-(aminomethyl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide (PubChem CID 155228610) has the molecular formula C27H32FN9O2 and a molecular weight of 533.61 g/mol. Its IUPAC name is (2R)-N-[3-[2-[[2-(aminomethyl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[3-[2-[[2-(aminomethyl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
PubChem CID155228610
Molecular FormulaC27H32FN9O2
Molecular Weight533.61 g/mol
Exact Mass533.27
IUPAC Name(2R)-N-[3-[2-[[2-(aminomethyl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
SMILESCOC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4ccnc(CN)c4)ncc3F)c[nH]c12)N1CCN(C)CC1
InChIInChI=1S/C27H32FN9O2/c1-36-8-10-37(11-9-36)23(16-39-2)26(38)34-22-5-3-4-19-20(14-31-25(19)22)24-21(28)15-32-27(35-24)33-17-6-7-30-18(12-17)13-29/h3-7,12,14-15,23,31H,8-11,13,16,29H2,1-2H3,(H,34,38)(H,30,32,33,35)/t23-/m1/s1
InChIKeyGIGMFOAFTVCPLW-HSZRJFAPSA-N
XLogP2.56
TPSA137.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.61
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R)-N-[3-[2-[[2-(aminomethyl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide with MolForge

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Related Compounds

methyl 3-[4-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]propanoate
CID 155228725
N-[3-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
CID 164817651
methyl 5-[[5-fluoro-4-[7-[[(2R)-3-methoxy-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxylate
CID 155228652
N-[3-[5-fluoro-2-[(6-imidazol-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
CID 164817664
N-[3-[5-fluoro-2-[[6-(1,3-oxazol-5-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
CID 164817632
(2S)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methyl-1,4-diazepan-1-yl)propanamide
CID 135240546
N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide
CID 135240384
(2S)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methyl-1,4-diazepan-1-yl)butanamide
CID 135240393
(3R)-1-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-4-methoxy-3-(4-methyl-1,4-diazepan-1-yl)butan-2-one
CID 161439555
(2R)-N-[1-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
CID 164987388
methyl 5-[[5-fluoro-4-[7-[[(2R)-1-hydroxy-3-methoxy-2-(4-methylpiperazin-1-yl)propyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyridine-3-carboxylate
CID 167162321
(2R)-N-[3-[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide;4-iodooxane;4-nitro-1-(oxan-4-yl)pyrazole;4-nitro-1H-pyrazole;1-(oxan-4-yl)pyrazol-4-amine
CID 165104253

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[2-[[2-(aminomethyl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of (2R)-N-[3-[2-[[2-(aminomethyl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide (CID 155228610) is (2R)-N-[3-[2-[[2-(aminomethyl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for (2R)-N-[3-[2-[[2-(aminomethyl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for (2R)-N-[3-[2-[[2-(aminomethyl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide is COC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4ccnc(CN)c4)ncc3F)c[nH]c12)N1CCN(C)CC1.
What is the InChIKey of (2R)-N-[3-[2-[[2-(aminomethyl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is GIGMFOAFTVCPLW-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H32FN9O2/c1-36-8-10-37(11-9-36)23(16-39-2)26(38)34-22-5-3-4-19-20(14-31-25(19)22)24-21(28)15-32-27(35-24)33-17-6-7-30-18(12-17)13-29/h3-7,12,14-15,23,31H,8-11,13,16,29H2,1-2H3,(H,34,38)(H,30,32,33,35)/t23-/m1/s1.
What are the key properties of (2R)-N-[3-[2-[[2-(aminomethyl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide?
(2R)-N-[3-[2-[[2-(aminomethyl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 533.61 g/mol, XLogP of 2.56, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[2-[[2-(aminomethyl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 155228610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).