(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid

C24H36N6O3 — CID 139463797

IUPAC(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid
SMILESCO[C@H](C)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ccncn1)C(=O)O
InChIInChI=1S/C24H36N6O3/c1-18(33-2)16-30(15-11-21(24(31)32)29-22-10-13-25-17-27-22)14-4-3-7-20-9-8-19-6-5-12-26-23(19)28-20/h8-10,13,17-18,21H,3-7,11-12,14-16H2,1-2H3,(H,26,28)(H,31,32)(H,25,27,29)/t18-,21+/m1/s1
InChIKeyMSFNENYYBSZXCJ-NQIIRXRSSA-N
MW456.59 g/mol
LogP2.84
Rot. Bonds14

About (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid

(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid (PubChem CID 139463797) has the molecular formula C24H36N6O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid
PubChem CID139463797
Molecular FormulaC24H36N6O3
Molecular Weight456.59 g/mol
Exact Mass456.28
IUPAC Name(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid
SMILESCO[C@H](C)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ccncn1)C(=O)O
InChIInChI=1S/C24H36N6O3/c1-18(33-2)16-30(15-11-21(24(31)32)29-22-10-13-25-17-27-22)14-4-3-7-20-9-8-19-6-5-12-26-23(19)28-20/h8-10,13,17-18,21H,3-7,11-12,14-16H2,1-2H3,(H,26,28)(H,31,32)(H,25,27,29)/t18-,21+/m1/s1
InChIKeyMSFNENYYBSZXCJ-NQIIRXRSSA-N
XLogP2.84
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid with MolForge

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Related Compounds

Bexotegras
CID 135390719
PharmaGSID_47333
CID 9951932
(S)-3-Pyrimidin-5-yl-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 9929222
(S)-3-(2-Methoxy-pyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 10135509
4-[[2-(Butylamino)-5-[5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 72792909
4-[[2-(Butylamino)-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 72793607
(S)-3-(2-Isopropyl-pyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 11292789
trans-4-((2-(Butylamino)-5-(4-(morpholinomethyl)pyridin-2-yl)pyrimidin-4-yl)amino)cyclohexanol
CID 72792560
4-[[2-(Butylamino)-5-[6-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 72792561
4-[[2-(Butylamino)-5-[5-[(dimethylamino)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 72792563
N-[6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide
CID 72792906
4-[[2-(2-Hydroxyethylamino)-5-pyridin-2-ylpyrimidin-4-yl]amino]cyclohexan-1-ol
CID 72793177

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid?
The IUPAC name of (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid (CID 139463797) is (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid.
What is the SMILES notation for (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid?
The canonical SMILES for (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid is CO[C@H](C)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ccncn1)C(=O)O.
What is the InChIKey of (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid?
The InChIKey is MSFNENYYBSZXCJ-NQIIRXRSSA-N. The full InChI is InChI=1S/C24H36N6O3/c1-18(33-2)16-30(15-11-21(24(31)32)29-22-10-13-25-17-27-22)14-4-3-7-20-9-8-19-6-5-12-26-23(19)28-20/h8-10,13,17-18,21H,3-7,11-12,14-16H2,1-2H3,(H,26,28)(H,31,32)(H,25,27,29)/t18-,21+/m1/s1.
What are the key properties of (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid?
(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid has a molecular weight of 456.59 g/mol, XLogP of 2.84, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid is sourced from PubChem (CID 139463797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).