2-[6-[4-(morpholin-4-ylmethyl)phenyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol

C29H31N5O2 — CID 135921378

IUPAC2-[6-[4-(morpholin-4-ylmethyl)phenyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
SMILESOc1ccccc1-c1nc(N[C@H]2CCNC2)c2cc(-c3ccc(CN4CCOCC4)cc3)ccc2n1
InChIInChI=1S/C29H31N5O2/c35-27-4-2-1-3-24(27)28-32-26-10-9-22(17-25(26)29(33-28)31-23-11-12-30-18-23)21-7-5-20(6-8-21)19-34-13-15-36-16-14-34/h1-10,17,23,30,35H,11-16,18-19H2,(H,31,32,33)/t23-/m0/s1
InChIKeyULHNSGOWQDVANK-QHCPKHFHSA-N
MW481.60 g/mol
LogP4.28
Rot. Bonds6

About 2-[6-[4-(morpholin-4-ylmethyl)phenyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol

2-[6-[4-(morpholin-4-ylmethyl)phenyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol (PubChem CID 135921378) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-[6-[4-(morpholin-4-ylmethyl)phenyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol.

Molecular Properties

Compound Name2-[6-[4-(morpholin-4-ylmethyl)phenyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
PubChem CID135921378
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC Name2-[6-[4-(morpholin-4-ylmethyl)phenyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
SMILESOc1ccccc1-c1nc(N[C@H]2CCNC2)c2cc(-c3ccc(CN4CCOCC4)cc3)ccc2n1
InChIInChI=1S/C29H31N5O2/c35-27-4-2-1-3-24(27)28-32-26-10-9-22(17-25(26)29(33-28)31-23-11-12-30-18-23)21-7-5-20(6-8-21)19-34-13-15-36-16-14-34/h1-10,17,23,30,35H,11-16,18-19H2,(H,31,32,33)/t23-/m0/s1
InChIKeyULHNSGOWQDVANK-QHCPKHFHSA-N
XLogP4.28
TPSA82.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(morpholin-4-ylmethyl)phenyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
The IUPAC name of 2-[6-[4-(morpholin-4-ylmethyl)phenyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol (CID 135921378) is 2-[6-[4-(morpholin-4-ylmethyl)phenyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol.
What is the SMILES notation for 2-[6-[4-(morpholin-4-ylmethyl)phenyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
The canonical SMILES for 2-[6-[4-(morpholin-4-ylmethyl)phenyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol is Oc1ccccc1-c1nc(N[C@H]2CCNC2)c2cc(-c3ccc(CN4CCOCC4)cc3)ccc2n1.
What is the InChIKey of 2-[6-[4-(morpholin-4-ylmethyl)phenyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
The InChIKey is ULHNSGOWQDVANK-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H31N5O2/c35-27-4-2-1-3-24(27)28-32-26-10-9-22(17-25(26)29(33-28)31-23-11-12-30-18-23)21-7-5-20(6-8-21)19-34-13-15-36-16-14-34/h1-10,17,23,30,35H,11-16,18-19H2,(H,31,32,33)/t23-/m0/s1.
What are the key properties of 2-[6-[4-(morpholin-4-ylmethyl)phenyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
2-[6-[4-(morpholin-4-ylmethyl)phenyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol has a molecular weight of 481.60 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(morpholin-4-ylmethyl)phenyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol is sourced from PubChem (CID 135921378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).