(4R,5S)-4-[[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one

C20H29N7O2 — CID 164630473

IUPAC(4R,5S)-4-[[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCOCCN1C(=O)C[C@H](CNc2nc(N)nc3c2CCCC3)[C@H]1c1cnn(C)c1
InChIInChI=1S/C20H29N7O2/c1-26-12-14(11-23-26)18-13(9-17(28)27(18)7-8-29-2)10-22-19-15-5-3-4-6-16(15)24-20(21)25-19/h11-13,18H,3-10H2,1-2H3,(H3,21,22,24,25)/t13-,18+/m1/s1
InChIKeyCEFOOOUSNRSNAA-ACJLOTCBSA-N
MW399.50 g/mol
LogP1.32
Rot. Bonds7

About (4R,5S)-4-[[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one

(4R,5S)-4-[[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 164630473) has the molecular formula C20H29N7O2 and a molecular weight of 399.50 g/mol. Its IUPAC name is (4R,5S)-4-[[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-4-[[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
PubChem CID164630473
Molecular FormulaC20H29N7O2
Molecular Weight399.50 g/mol
Exact Mass399.24
IUPAC Name(4R,5S)-4-[[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCOCCN1C(=O)C[C@H](CNc2nc(N)nc3c2CCCC3)[C@H]1c1cnn(C)c1
InChIInChI=1S/C20H29N7O2/c1-26-12-14(11-23-26)18-13(9-17(28)27(18)7-8-29-2)10-22-19-15-5-3-4-6-16(15)24-20(21)25-19/h11-13,18H,3-10H2,1-2H3,(H3,21,22,24,25)/t13-,18+/m1/s1
InChIKeyCEFOOOUSNRSNAA-ACJLOTCBSA-N
XLogP1.32
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The IUPAC name of (4R,5S)-4-[[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one (CID 164630473) is (4R,5S)-4-[[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-4-[[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for (4R,5S)-4-[[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one is COCCN1C(=O)C[C@H](CNc2nc(N)nc3c2CCCC3)[C@H]1c1cnn(C)c1.
What is the InChIKey of (4R,5S)-4-[[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The InChIKey is CEFOOOUSNRSNAA-ACJLOTCBSA-N. The full InChI is InChI=1S/C20H29N7O2/c1-26-12-14(11-23-26)18-13(9-17(28)27(18)7-8-29-2)10-22-19-15-5-3-4-6-16(15)24-20(21)25-19/h11-13,18H,3-10H2,1-2H3,(H3,21,22,24,25)/t13-,18+/m1/s1.
What are the key properties of (4R,5S)-4-[[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
(4R,5S)-4-[[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 399.50 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 164630473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).