N-[2-[[7-(8-chloro-5,6-dihydronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-5-(3-fluoropyrrolidin-1-yl)pentanamide

C34H47ClFN7O2 — CID 142595165

IUPACN-[2-[[7-(8-chloro-5,6-dihydronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-5-(3-fluoropyrrolidin-1-yl)pentanamide
SMILESCN1CCCC1COc1nc2c(c(NCCNC(=O)CCCCN3CCC(F)C3)n1)CCN(c1cccc3c1C(Cl)=CCC3)C2
InChIInChI=1S/C34H47ClFN7O2/c1-41-17-6-9-26(41)23-45-34-39-29-22-43(30-11-5-8-24-7-4-10-28(35)32(24)30)20-14-27(29)33(40-34)38-16-15-37-31(44)12-2-3-18-42-19-13-25(36)21-42/h5,8,10-11,25-26H,2-4,6-7,9,12-23H2,1H3,(H,37,44)(H,38,39,40)
InChIKeyUDKUQXFPIPBHQU-UHFFFAOYSA-N
MW640.25 g/mol
LogP4.78
Rot. Bonds13

About N-[2-[[7-(8-chloro-5,6-dihydronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-5-(3-fluoropyrrolidin-1-yl)pentanamide

N-[2-[[7-(8-chloro-5,6-dihydronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-5-(3-fluoropyrrolidin-1-yl)pentanamide (PubChem CID 142595165) has the molecular formula C34H47ClFN7O2 and a molecular weight of 640.25 g/mol. Its IUPAC name is N-[2-[[7-(8-chloro-5,6-dihydronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-5-(3-fluoropyrrolidin-1-yl)pentanamide.

Molecular Properties

Compound NameN-[2-[[7-(8-chloro-5,6-dihydronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-5-(3-fluoropyrrolidin-1-yl)pentanamide
PubChem CID142595165
Molecular FormulaC34H47ClFN7O2
Molecular Weight640.25 g/mol
Exact Mass639.35
IUPAC NameN-[2-[[7-(8-chloro-5,6-dihydronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-5-(3-fluoropyrrolidin-1-yl)pentanamide
SMILESCN1CCCC1COc1nc2c(c(NCCNC(=O)CCCCN3CCC(F)C3)n1)CCN(c1cccc3c1C(Cl)=CCC3)C2
InChIInChI=1S/C34H47ClFN7O2/c1-41-17-6-9-26(41)23-45-34-39-29-22-43(30-11-5-8-24-7-4-10-28(35)32(24)30)20-14-27(29)33(40-34)38-16-15-37-31(44)12-2-3-18-42-19-13-25(36)21-42/h5,8,10-11,25-26H,2-4,6-7,9,12-23H2,1H3,(H,37,44)(H,38,39,40)
InChIKeyUDKUQXFPIPBHQU-UHFFFAOYSA-N
XLogP4.78
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.25
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[[7-(8-chloro-5,6-dihydronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-5-(3-fluoropyrrolidin-1-yl)pentanamide with MolForge

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Related Compounds

1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 132163160
1-[(3S)-4-[(6R,7R)-7-[3-amino-2-fluoro-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146389354
KRAS inhibitor-20
CID 146389610
{(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2S)-2-fluoropropanoyl]piperazin-2-yl}acetonitrile
CID 146020603
US20240092803, Example 15
CID 167165183
US20240092803, Example 11
CID 167165232
US20250019387, Table 1a.388
CID 168260339
US20250019387, Table 1a.349
CID 168260984
US20250019387, Table 1a.230
CID 168261186
US20250019387, Table 1a.391
CID 168261610
US20250019387, Table 1a.132
CID 168261875
US20250019387, Table 1a.48
CID 168261909

Frequently Asked Questions

What is the IUPAC name of N-[2-[[7-(8-chloro-5,6-dihydronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-5-(3-fluoropyrrolidin-1-yl)pentanamide?
The IUPAC name of N-[2-[[7-(8-chloro-5,6-dihydronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-5-(3-fluoropyrrolidin-1-yl)pentanamide (CID 142595165) is N-[2-[[7-(8-chloro-5,6-dihydronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-5-(3-fluoropyrrolidin-1-yl)pentanamide.
What is the SMILES notation for N-[2-[[7-(8-chloro-5,6-dihydronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-5-(3-fluoropyrrolidin-1-yl)pentanamide?
The canonical SMILES for N-[2-[[7-(8-chloro-5,6-dihydronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-5-(3-fluoropyrrolidin-1-yl)pentanamide is CN1CCCC1COc1nc2c(c(NCCNC(=O)CCCCN3CCC(F)C3)n1)CCN(c1cccc3c1C(Cl)=CCC3)C2.
What is the InChIKey of N-[2-[[7-(8-chloro-5,6-dihydronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-5-(3-fluoropyrrolidin-1-yl)pentanamide?
The InChIKey is UDKUQXFPIPBHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47ClFN7O2/c1-41-17-6-9-26(41)23-45-34-39-29-22-43(30-11-5-8-24-7-4-10-28(35)32(24)30)20-14-27(29)33(40-34)38-16-15-37-31(44)12-2-3-18-42-19-13-25(36)21-42/h5,8,10-11,25-26H,2-4,6-7,9,12-23H2,1H3,(H,37,44)(H,38,39,40).
What are the key properties of N-[2-[[7-(8-chloro-5,6-dihydronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-5-(3-fluoropyrrolidin-1-yl)pentanamide?
N-[2-[[7-(8-chloro-5,6-dihydronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-5-(3-fluoropyrrolidin-1-yl)pentanamide has a molecular weight of 640.25 g/mol, XLogP of 4.78, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[7-(8-chloro-5,6-dihydronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-5-(3-fluoropyrrolidin-1-yl)pentanamide is sourced from PubChem (CID 142595165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).