trans-(1R,3R)-3-N-[3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine

C21H25N9O — CID 90389679

IUPACtrans-(1R,3R)-3-N-[3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine
SMILESCOCCn1cc(-c2ccc(-n3nnc4cnc(N[C@@H]5CC[C@@H](N)C5)nc43)cc2)cn1
InChIInChI=1S/C21H25N9O/c1-31-9-8-29-13-15(11-24-29)14-2-6-18(7-3-14)30-20-19(27-28-30)12-23-21(26-20)25-17-5-4-16(22)10-17/h2-3,6-7,11-13,16-17H,4-5,8-10,22H2,1H3,(H,23,25,26)/t16-,17-/m1/s1
InChIKeyXDVYUXAKTUUQQS-IAGOWNOFSA-N
MW419.49 g/mol
LogP2.01
Rot. Bonds7

About trans-(1R,3R)-3-N-[3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine

trans-(1R,3R)-3-N-[3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine (PubChem CID 90389679) has the molecular formula C21H25N9O and a molecular weight of 419.49 g/mol. Its IUPAC name is trans-(1R,3R)-3-N-[3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine.

Molecular Properties

Compound Nametrans-(1R,3R)-3-N-[3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine
PubChem CID90389679
Molecular FormulaC21H25N9O
Molecular Weight419.49 g/mol
Exact Mass419.22
IUPAC Nametrans-(1R,3R)-3-N-[3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine
SMILESCOCCn1cc(-c2ccc(-n3nnc4cnc(N[C@@H]5CC[C@@H](N)C5)nc43)cc2)cn1
InChIInChI=1S/C21H25N9O/c1-31-9-8-29-13-15(11-24-29)14-2-6-18(7-3-14)30-20-19(27-28-30)12-23-21(26-20)25-17-5-4-16(22)10-17/h2-3,6-7,11-13,16-17H,4-5,8-10,22H2,1H3,(H,23,25,26)/t16-,17-/m1/s1
InChIKeyXDVYUXAKTUUQQS-IAGOWNOFSA-N
XLogP2.01
TPSA121.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-N-[3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine?
The IUPAC name of trans-(1R,3R)-3-N-[3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine (CID 90389679) is trans-(1R,3R)-3-N-[3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine.
What is the SMILES notation for trans-(1R,3R)-3-N-[3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine?
The canonical SMILES for trans-(1R,3R)-3-N-[3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine is COCCn1cc(-c2ccc(-n3nnc4cnc(N[C@@H]5CC[C@@H](N)C5)nc43)cc2)cn1.
What is the InChIKey of trans-(1R,3R)-3-N-[3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine?
The InChIKey is XDVYUXAKTUUQQS-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H25N9O/c1-31-9-8-29-13-15(11-24-29)14-2-6-18(7-3-14)30-20-19(27-28-30)12-23-21(26-20)25-17-5-4-16(22)10-17/h2-3,6-7,11-13,16-17H,4-5,8-10,22H2,1H3,(H,23,25,26)/t16-,17-/m1/s1.
What are the key properties of trans-(1R,3R)-3-N-[3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine?
trans-(1R,3R)-3-N-[3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine has a molecular weight of 419.49 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-N-[3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine is sourced from PubChem (CID 90389679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).