2-[4-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylpyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-chlorobenzonitrile

C27H34ClN7OSi — CID 69177698

IUPAC2-[4-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylpyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-chlorobenzonitrile
SMILESCc1ncc([C@@H](CO[Si](C)(C)C(C)(C)C)Nc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1
InChIInChI=1S/C27H34ClN7OSi/c1-18-30-13-20(14-31-18)24(16-36-37(5,6)27(2,3)4)34-26-22-15-35(10-9-23(22)32-17-33-26)25-8-7-21(28)11-19(25)12-29/h7-8,11,13-14,17,24H,9-10,15-16H2,1-6H3,(H,32,33,34)/t24-/m1/s1
InChIKeyRVCUMONYASZNPS-XMMPIXPASA-N
MW536.16 g/mol
LogP5.84
Rot. Bonds7

About 2-[4-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylpyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-chlorobenzonitrile

2-[4-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylpyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-chlorobenzonitrile (PubChem CID 69177698) has the molecular formula C27H34ClN7OSi and a molecular weight of 536.16 g/mol. Its IUPAC name is 2-[4-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylpyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-chlorobenzonitrile.

Molecular Properties

Compound Name2-[4-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylpyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-chlorobenzonitrile
PubChem CID69177698
Molecular FormulaC27H34ClN7OSi
Molecular Weight536.16 g/mol
Exact Mass535.23
IUPAC Name2-[4-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylpyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-chlorobenzonitrile
SMILESCc1ncc([C@@H](CO[Si](C)(C)C(C)(C)C)Nc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1
InChIInChI=1S/C27H34ClN7OSi/c1-18-30-13-20(14-31-18)24(16-36-37(5,6)27(2,3)4)34-26-22-15-35(10-9-23(22)32-17-33-26)25-8-7-21(28)11-19(25)12-29/h7-8,11,13-14,17,24H,9-10,15-16H2,1-6H3,(H,32,33,34)/t24-/m1/s1
InChIKeyRVCUMONYASZNPS-XMMPIXPASA-N
XLogP5.84
TPSA99.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.16
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylpyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-chlorobenzonitrile?
The IUPAC name of 2-[4-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylpyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-chlorobenzonitrile (CID 69177698) is 2-[4-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylpyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-chlorobenzonitrile.
What is the SMILES notation for 2-[4-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylpyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-chlorobenzonitrile?
The canonical SMILES for 2-[4-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylpyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-chlorobenzonitrile is Cc1ncc([C@@H](CO[Si](C)(C)C(C)(C)C)Nc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1.
What is the InChIKey of 2-[4-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylpyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-chlorobenzonitrile?
The InChIKey is RVCUMONYASZNPS-XMMPIXPASA-N. The full InChI is InChI=1S/C27H34ClN7OSi/c1-18-30-13-20(14-31-18)24(16-36-37(5,6)27(2,3)4)34-26-22-15-35(10-9-23(22)32-17-33-26)25-8-7-21(28)11-19(25)12-29/h7-8,11,13-14,17,24H,9-10,15-16H2,1-6H3,(H,32,33,34)/t24-/m1/s1.
What are the key properties of 2-[4-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylpyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-chlorobenzonitrile?
2-[4-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylpyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-chlorobenzonitrile has a molecular weight of 536.16 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylpyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-chlorobenzonitrile is sourced from PubChem (CID 69177698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).