(2S)-2-[[6-(2-amino-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-2-(2-methylpyrimidin-5-yl)ethanol

C21H25N7O — CID 70274336

IUPAC(2S)-2-[[6-(2-amino-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-2-(2-methylpyrimidin-5-yl)ethanol
SMILESCc1ccc(N2CCc3ncnc(N[C@H](CO)c4cnc(C)nc4)c3C2)c(N)c1
InChIInChI=1S/C21H25N7O/c1-13-3-4-20(17(22)7-13)28-6-5-18-16(10-28)21(26-12-25-18)27-19(11-29)15-8-23-14(2)24-9-15/h3-4,7-9,12,19,29H,5-6,10-11,22H2,1-2H3,(H,25,26,27)/t19-/m1/s1
InChIKeyFHTVSPAHJNKVMQ-LJQANCHMSA-N
MW391.48 g/mol
LogP2.17
Rot. Bonds5

About (2S)-2-[[6-(2-amino-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-2-(2-methylpyrimidin-5-yl)ethanol

(2S)-2-[[6-(2-amino-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-2-(2-methylpyrimidin-5-yl)ethanol (PubChem CID 70274336) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is (2S)-2-[[6-(2-amino-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-2-(2-methylpyrimidin-5-yl)ethanol.

Molecular Properties

Compound Name(2S)-2-[[6-(2-amino-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-2-(2-methylpyrimidin-5-yl)ethanol
PubChem CID70274336
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC Name(2S)-2-[[6-(2-amino-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-2-(2-methylpyrimidin-5-yl)ethanol
SMILESCc1ccc(N2CCc3ncnc(N[C@H](CO)c4cnc(C)nc4)c3C2)c(N)c1
InChIInChI=1S/C21H25N7O/c1-13-3-4-20(17(22)7-13)28-6-5-18-16(10-28)21(26-12-25-18)27-19(11-29)15-8-23-14(2)24-9-15/h3-4,7-9,12,19,29H,5-6,10-11,22H2,1-2H3,(H,25,26,27)/t19-/m1/s1
InChIKeyFHTVSPAHJNKVMQ-LJQANCHMSA-N
XLogP2.17
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-(2-amino-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-2-(2-methylpyrimidin-5-yl)ethanol?
The IUPAC name of (2S)-2-[[6-(2-amino-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-2-(2-methylpyrimidin-5-yl)ethanol (CID 70274336) is (2S)-2-[[6-(2-amino-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-2-(2-methylpyrimidin-5-yl)ethanol.
What is the SMILES notation for (2S)-2-[[6-(2-amino-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-2-(2-methylpyrimidin-5-yl)ethanol?
The canonical SMILES for (2S)-2-[[6-(2-amino-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-2-(2-methylpyrimidin-5-yl)ethanol is Cc1ccc(N2CCc3ncnc(N[C@H](CO)c4cnc(C)nc4)c3C2)c(N)c1.
What is the InChIKey of (2S)-2-[[6-(2-amino-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-2-(2-methylpyrimidin-5-yl)ethanol?
The InChIKey is FHTVSPAHJNKVMQ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25N7O/c1-13-3-4-20(17(22)7-13)28-6-5-18-16(10-28)21(26-12-25-18)27-19(11-29)15-8-23-14(2)24-9-15/h3-4,7-9,12,19,29H,5-6,10-11,22H2,1-2H3,(H,25,26,27)/t19-/m1/s1.
What are the key properties of (2S)-2-[[6-(2-amino-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-2-(2-methylpyrimidin-5-yl)ethanol?
(2S)-2-[[6-(2-amino-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-2-(2-methylpyrimidin-5-yl)ethanol has a molecular weight of 391.48 g/mol, XLogP of 2.17, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-(2-amino-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-2-(2-methylpyrimidin-5-yl)ethanol is sourced from PubChem (CID 70274336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).