N-[(2S)-1-methoxypropan-2-yl]-5-quinazolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C18H18N6O — CID 168772628

IUPACN-[(2S)-1-methoxypropan-2-yl]-5-quinazolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOC[C@H](C)Nc1ncc2c(-c3ccc4ncncc4c3)c[nH]c2n1
InChIInChI=1S/C18H18N6O/c1-11(9-25-2)23-18-21-8-15-14(7-20-17(15)24-18)12-3-4-16-13(5-12)6-19-10-22-16/h3-8,10-11H,9H2,1-2H3,(H2,20,21,23,24)/t11-/m0/s1
InChIKeyDJHYTWOWZXQURU-NSHDSACASA-N
MW334.38 g/mol
LogP3.01
Rot. Bonds5

About N-[(2S)-1-methoxypropan-2-yl]-5-quinazolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine

N-[(2S)-1-methoxypropan-2-yl]-5-quinazolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 168772628) has the molecular formula C18H18N6O and a molecular weight of 334.38 g/mol. Its IUPAC name is N-[(2S)-1-methoxypropan-2-yl]-5-quinazolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(2S)-1-methoxypropan-2-yl]-5-quinazolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID168772628
Molecular FormulaC18H18N6O
Molecular Weight334.38 g/mol
Exact Mass334.15
IUPAC NameN-[(2S)-1-methoxypropan-2-yl]-5-quinazolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOC[C@H](C)Nc1ncc2c(-c3ccc4ncncc4c3)c[nH]c2n1
InChIInChI=1S/C18H18N6O/c1-11(9-25-2)23-18-21-8-15-14(7-20-17(15)24-18)12-3-4-16-13(5-12)6-19-10-22-16/h3-8,10-11H,9H2,1-2H3,(H2,20,21,23,24)/t11-/m0/s1
InChIKeyDJHYTWOWZXQURU-NSHDSACASA-N
XLogP3.01
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-methoxypropan-2-yl]-5-quinazolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-[(2S)-1-methoxypropan-2-yl]-5-quinazolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 168772628) is N-[(2S)-1-methoxypropan-2-yl]-5-quinazolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-[(2S)-1-methoxypropan-2-yl]-5-quinazolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[(2S)-1-methoxypropan-2-yl]-5-quinazolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine is COC[C@H](C)Nc1ncc2c(-c3ccc4ncncc4c3)c[nH]c2n1.
What is the InChIKey of N-[(2S)-1-methoxypropan-2-yl]-5-quinazolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is DJHYTWOWZXQURU-NSHDSACASA-N. The full InChI is InChI=1S/C18H18N6O/c1-11(9-25-2)23-18-21-8-15-14(7-20-17(15)24-18)12-3-4-16-13(5-12)6-19-10-22-16/h3-8,10-11H,9H2,1-2H3,(H2,20,21,23,24)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-methoxypropan-2-yl]-5-quinazolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
N-[(2S)-1-methoxypropan-2-yl]-5-quinazolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 334.38 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-methoxypropan-2-yl]-5-quinazolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 168772628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).